material

ZnSnN2

ID:

mp-1029469


Tags: CNGMD Nitrides

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
-0.148 eV

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

Energy Above Hull / Atom
0.000 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
6.31 g/cm3

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

Decomposes To
Stable
Band Gap
0.121 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 0.001 161.1
Au (mp-81) <1 1 1> <1 0 0> 0.005 120.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 229.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 229.3
CsI (mp-614603) <1 1 0> <0 0 1> 0.013 262.0
Au (mp-81) <1 1 0> <0 0 1> 0.015 98.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.017 282.0
Ag (mp-124) <1 1 0> <0 0 1> 0.020 98.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.020 155.8
Mg (mp-153) <0 0 1> <0 0 1> 0.023 229.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.024 163.8
C (mp-48) <1 0 1> <1 1 0> 0.025 220.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.027 207.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.033 294.8
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.036 161.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.040 155.8
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.042 249.9
Ag (mp-124) <1 1 1> <1 0 0> 0.042 120.9
BN (mp-984) <0 0 1> <1 0 0> 0.046 282.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.048 131.0
LiF (mp-1138) <1 0 0> <1 1 0> 0.054 165.6
Mg (mp-153) <1 0 1> <0 0 1> 0.056 131.0
CdS (mp-672) <1 0 1> <0 1 0> 0.060 226.5
GaSb (mp-1156) <1 0 0> <1 0 1> 0.060 155.8
BN (mp-984) <1 1 0> <0 1 0> 0.068 302.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.081 155.8
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.098 321.0
C (mp-66) <1 1 0> <0 0 1> 0.108 196.5
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.114 75.5
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.118 207.7
C (mp-66) <1 0 0> <1 0 0> 0.139 241.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.143 256.8
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.150 192.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.150 155.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.152 163.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.157 131.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.160 264.3
Mg (mp-153) <1 1 1> <0 1 0> 0.163 151.0
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.171 282.0
WS2 (mp-224) <1 0 0> <1 1 1> 0.174 321.0
InAs (mp-20305) <1 1 0> <1 1 1> 0.176 321.0
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.177 249.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.180 155.8
Cu (mp-30) <1 1 1> <1 0 0> 0.181 161.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.181 256.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.182 282.0
CdS (mp-672) <1 1 0> <0 1 0> 0.182 151.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.182 256.8
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.190 249.9
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.192 321.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 96 76 0 0 0
96 223 73 0 0 0
76 73 250 0 0 0
0 0 0 57 0 0
0 0 0 0 54 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
5.5 -2 -1.1 0 0 0
-2 5.7 -1.1 0 0 0
-1.1 -1.1 4.6 0 0 0
0 0 0 17.6 0 0
0 0 0 0 18.4 0
0 0 0 0 0 15.5
Shear Modulus GV
66 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.61102 -0.61677 0.62468 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.06957 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
139.41 0.00 0.00
0.00 253.86 0.00
0.00 0.00 83.32
Dielectric Tensor εij (total)
145.34 0.00 0.00
0.00 260.01 0.00
0.00 0.00 90.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
158.86
Polycrystalline dielectric constant εpoly
(total)
165.28
Refractive Index n
12.60
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0203 0.000 3
MnZn4O5 (mp-774024) 0.1199 0.011 3
LiInSe2 (mp-20310) 0.0608 0.001 3
MgSnN2 (mp-1029791) 0.1042 0.000 3
Zn2SbN3 (mp-1029334) 0.0970 0.000 3
LiCo7O7F (mp-764039) 0.2625 0.052 4
LiCo5O5F (mp-764225) 0.2947 0.061 4
Li2ZnSnS4 (mp-555186) 0.1455 0.000 4
ZnGaNO (mp-558481) 0.2396 0.059 4
ZnGa3N3O (mp-555777) 0.2640 0.025 4
MgSe (mp-1018040) 0.0506 0.000 2
MnSe (mp-999540) 0.0488 0.000 2
GaN (mp-804) 0.0528 0.000 2
CdS (mp-672) 0.0530 0.000 2
BeO (mp-2542) 0.0495 0.000 2
Ge (mp-1007760) 0.0744 0.020 1
Si (mp-165) 0.0796 0.011 1
C (mp-47) 0.0859 0.160 1
Ge (mp-1091415) 0.2303 0.022 1
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: Zn Sn_d N
Final Energy/Atom
-5.4451 eV
Corrected Energy
-87.1209 eV
-87.1209 eV = -87.1209 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • CNGMD Nitrides

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)