material

Ti(SnO2)2

ID:

mp-18288

DOI:

10.17188/1193032


Tags: Ditin titanate

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
-2.452 eV

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

Energy Above Hull / Atom
0.001 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
5.20 g/cm3

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

Decomposes To
TiSnO3 + SnO
Band Gap
1.084 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
P42/mbc [135]
Hall
-P 4c 2ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 163230 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]
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.015 155.3
C (mp-48) <1 1 1> <1 0 1> 0.016 271.6
BN (mp-984) <1 1 1> <1 0 1> 0.017 271.6
GaN (mp-804) <1 0 0> <1 0 1> 0.018 271.6
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.027 271.6
Ni (mp-23) <1 0 0> <1 0 0> 0.034 258.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.036 148.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.039 258.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.039 103.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.043 207.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.049 207.1
BN (mp-984) <1 0 0> <1 1 0> 0.050 292.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.051 51.8
C (mp-66) <1 1 0> <1 0 0> 0.055 310.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.056 146.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.057 292.8
Al (mp-134) <1 1 0> <1 0 0> 0.059 207.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.059 258.8
C (mp-48) <1 0 1> <1 1 0> 0.064 219.6
Al (mp-134) <1 0 0> <1 1 0> 0.066 146.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.073 219.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.074 271.6
Ag (mp-124) <1 0 0> <1 1 0> 0.077 292.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.081 73.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.081 155.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.084 51.8
Mg (mp-153) <1 0 0> <1 0 1> 0.087 271.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.088 258.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.090 155.3
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.097 271.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.100 148.6
Cu (mp-30) <1 1 0> <1 0 0> 0.102 207.1
Ni (mp-23) <1 1 0> <1 0 0> 0.103 51.8
C (mp-48) <1 1 0> <1 0 1> 0.111 271.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.114 310.6
Au (mp-81) <1 0 0> <1 1 0> 0.120 292.8
PbS (mp-21276) <1 0 0> <1 1 0> 0.129 73.2
Ni (mp-23) <1 1 1> <1 0 0> 0.129 258.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.130 146.4
Cu (mp-30) <1 1 1> <1 0 1> 0.139 90.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.144 74.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.150 155.3
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.153 292.8
Mg (mp-153) <1 0 1> <1 0 0> 0.156 207.1
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.160 292.8
InAs (mp-20305) <1 1 1> <1 0 0> 0.173 258.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.182 222.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.189 292.8
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.191 258.8
GaAs (mp-2534) <1 0 0> <1 1 0> 0.200 292.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
160 32 32 0 0 0
32 74 73 0 0 0
32 73 74 0 0 0
0 0 0 41 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.5 -1.5 0 0 0
-1.5 322.1 -314.7 0 0 0
-1.5 -314.7 322.1 0 0 0
0 0 0 24.2 0 0
0 0 0 0 48.4 0
0 0 0 0 0 48.4
Shear Modulus GV
28 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
34.58
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg(SbO2)2 (mp-27219) 0.2834 0.000 3
Sn(PbO2)2 (mp-22467) 0.2221 0.000 3
Fe(SbO2)2 (mp-656060) 0.3063 0.245 3
Ni(SbO2)2 (mp-541605) 0.3060 0.039 3
Fe(SbO2)2 (mp-510588) 0.3045 0.245 3
Mn2Nb2ZnO9 (mvc-11109) 0.3904 0.146 4
LiMn3(OF3)2 (mp-767084) 0.4410 0.016 4
LiFe7(O3F5)2 (mp-777195) 0.4321 0.089 4
LiFe2OF5 (mp-777210) 0.4399 0.066 4
AlSb(WO4)2 (mvc-665) 0.4389 0.075 4
TiO2 (mp-775938) 0.4346 0.039 2
Sn5O6 (mp-978114) 0.4668 0.000 2
ZrO2 (mp-775980) 0.4336 0.052 2
HfO2 (mp-776097) 0.4446 0.028 2
Pb3O4 (mp-22633) 0.4178 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Sn_d O
Final Energy/Atom
-7.1404 eV
Corrected Energy
-211.1686 eV
-211.1686 eV = -199.9319 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163230
Submitted by
User remarks:
  • Ditin titanate

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)