Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.123 eVIn 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. |
Hermann MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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 |
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 GV66 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.29 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03659 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.16125 | 0.00000 | 0.00000 |
-0.61102 | -0.61677 | 0.62468 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.06957 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
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∞
158.86
|
Polycrystalline dielectric constant
εpoly
165.28
|
Refractive Index n12.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0203 | 0.000 | 3 |
MnZn4O5 (mp-774024) | 0.1199 | 0.008 | 3 |
LiInSe2 (mp-20310) | 0.0608 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1042 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.0970 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2625 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2947 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1455 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2396 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2640 | 0.025 | 4 |
MgSe (mp-1018040) | 0.0506 | 0.042 | 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 | 0.121 | 1 |
Si (mp-165) | 0.0796 | 0.011 | 1 |
C (mp-611426) | 0.2234 | 0.146 | 1 |
C (mp-47) | 0.0859 | 0.162 | 1 |
Ge (mp-1091415) | 0.2303 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sn_d N |
Final Energy/Atom-5.4453 eV |
Corrected Energy-90.0127 eV
Uncorrected energy = -87.1247 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -90.0127 eV
|
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)