material

ZnSnO3

ID:

mp-13334

DOI:

10.17188/1189523


Tags: Zinc stannate Zinc stannate(IV)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.957 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.041 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.56 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
SnO2 + ZnO
Band Gap
1.077 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3c [161]
Hall
R 3 2"c
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 245943 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 223.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 297.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 297.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 297.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.006 322.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 24.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.010 24.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.012 74.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.018 99.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.019 347.1
Ge (mp-32) <1 1 1> <0 0 1> 0.026 173.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.035 173.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.036 272.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.049 228.3
BN (mp-984) <1 0 1> <0 0 1> 0.056 223.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.075 131.8
C (mp-48) <0 0 1> <0 0 1> 0.076 99.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.080 173.6
Cu (mp-30) <1 1 1> <0 0 1> 0.082 297.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.088 272.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.101 371.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.108 322.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.113 198.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.115 322.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.117 223.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.118 223.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.128 173.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.150 223.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.152 228.3
Al (mp-134) <1 1 0> <0 0 1> 0.159 371.9
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.163 131.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.164 322.3
Au (mp-81) <1 0 0> <1 1 0> 0.189 263.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.195 322.3
Mg (mp-153) <0 0 1> <0 0 1> 0.213 223.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.215 371.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.231 160.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.238 160.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.252 124.0
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.259 49.6
C (mp-48) <1 1 1> <1 0 1> 0.260 240.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.262 74.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.266 272.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.273 248.0
GaN (mp-804) <0 0 1> <0 0 1> 0.290 173.6
C (mp-48) <1 0 1> <0 0 1> 0.304 371.9
Mg (mp-153) <1 0 0> <1 0 0> 0.311 152.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.341 160.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.346 322.3
CdS (mp-672) <0 0 1> <0 0 1> 0.357 297.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 134 106 1 0 0
134 288 106 -1 0 0
106 106 234 0 0 0
1 -1 0 66 0 0
0 0 0 0 66 1
0 0 0 0 1 77
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.7 -1.4 -0.1 0 0
-1.7 4.8 -1.4 0.1 0 0
-1.4 -1.4 5.6 0 0 0
-0.1 0.1 0 15.1 0 0
0 0 0 0 15.1 -0.3
0 0 0 0 -0.3 13
Shear Modulus GV
73 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.44183 -0.04906
-0.04906 0.04905 0.00000 0.44182 0.00000 0.00000
0.71776 0.71776 0.43233 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.10330 C/m2
Crystallographic Direction vmax
-0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.05 -0.00 -0.00
-0.00 5.05 0.00
-0.00 0.00 4.91
Dielectric Tensor εij (total)
14.08 -0.00 -0.00
-0.00 14.08 -0.00
-0.00 -0.00 24.57
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.00
Polycrystalline dielectric constant εpoly
(total)
17.58
Refractive Index n
2.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSnO3 (mp-691106) 0.1738 0.023 3
ZrMnO3 (mp-779948) 0.2192 0.027 3
LiVF3 (mp-765545) 0.2340 0.045 3
ZnSnO3 (mp-14628) 0.1699 0.055 3
CdSnO3 (mp-754329) 0.2444 0.000 3
Li3Nb4ZnO12 (mp-756376) 0.2792 0.037 4
Li3Fe(SbO3)4 (mp-772701) 0.2687 0.064 4
Li4Nb3TeO12 (mp-755915) 0.2743 0.040 4
Li3Mn(SbO3)4 (mp-771739) 0.2510 0.064 4
Mg2TaWO6 (mvc-5863) 0.2620 0.100 4
Te2Ir (mp-569322) 0.4301 0.015 2
Mn2O3 (mp-565203) 0.4116 0.000 2
Mn2O3 (mp-542877) 0.4132 0.005 2
Mn2O3 (mp-562091) 0.4271 0.005 2
Cu2O3 (mp-771359) 0.3687 0.000 2
Li4ZrNb(TeO6)2 (mp-756177) 0.4600 0.060 5
Li4Fe2TeWO12 (mp-768021) 0.2773 0.076 5
Li4Cr2TeWO12 (mp-775566) 0.3496 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.3185 0.059 5
Li4TiMn(WO6)2 (mp-770980) 0.4871 0.037 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The effect of ZnO doping in SnO2 was investigated for electrodes. Zinc oxide in different concentration, 0.55wt%, was added to tin dioxide powder prepared by a coprecipitation method. The products w [...]
For the synthesis of ZnSnO3 nanocubes, the precursor zinc sulfate heptahydrate (ZnSO47H2O) (F. wt 287.56) and sodium stannate trihydrate (Na2SnO33H2O) (F. wt 266.71) were purchased from Duksan Pure [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnSnO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zn Sn_d O
Final Energy/Atom
-5.5490 eV
Corrected Energy
-59.7041 eV
-59.7041 eV = -55.4904 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165122
  • 245943
Submitted by
User remarks:
  • Zinc stannate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)