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-0.585 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.237 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.003 | 114.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.005 | 342.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.011 | 202.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.011 | 192.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.011 | 186.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.013 | 186.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.014 | 186.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.017 | 186.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.020 | 163.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.021 | 186.4 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 0.026 | 202.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.026 | 197.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.027 | 157.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.027 | 228.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.029 | 196.0 |
GaSb (mp-1156) | <1 1 1> | <1 0 1> | 0.029 | 202.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.031 | 228.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.032 | 202.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.033 | 152.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.033 | 143.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 0.034 | 202.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.034 | 163.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.034 | 261.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.035 | 239.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.036 | 335.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.036 | 186.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.037 | 62.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.040 | 212.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.041 | 239.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.041 | 114.3 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.044 | 315.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 0.048 | 202.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.048 | 257.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.049 | 335.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.049 | 163.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.056 | 310.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.056 | 277.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.056 | 228.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.056 | 253.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.058 | 62.1 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.058 | 79.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.058 | 152.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.059 | 163.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.059 | 118.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.059 | 244.9 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.059 | 118.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.060 | 335.8 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.061 | 163.3 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.065 | 170.9 |
ZnTe (mp-2176) | <1 1 1> | <1 0 1> | 0.065 | 202.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
28 | 5 | 29 | 0 | 0 | 0 |
5 | 31 | 9 | 0 | 0 | 0 |
29 | 9 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.3 | -4.3 | -19.7 | 0 | 0 | 0 |
-4.3 | 33.5 | -2.2 | 0 | 0 | 0 |
-19.7 | -2.2 | 18.8 | 0 | 0 | 0 |
0 | 0 | 0 | 58.4 | 0 | 0 |
0 | 0 | 0 | 0 | 30.5 | 0 |
0 | 0 | 0 | 0 | 0 | 65.3 |
Shear Modulus GV20 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy2.12 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.84 | 0.00 | 0.00 |
0.00 | 10.60 | 0.00 |
0.00 | 0.00 | 11.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.97 | 0.00 | 0.00 |
0.00 | 16.33 | 0.00 |
0.00 | 0.00 | 22.01 |
Polycrystalline dielectric constant
εpoly∞
10.99
|
Polycrystalline dielectric constant
εpoly
18.77
|
Refractive Index n3.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbN (mvc-15384) | 0.7275 | 0.211 | 2 |
GeSe (mp-700) | 0.2883 | 0.041 | 2 |
SnS (mp-2231) | 0.4791 | 0.000 | 2 |
GeTe (mp-1080459) | 0.5315 | 0.053 | 2 |
SnSe (mp-691) | 0.7454 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d S |
Final Energy/Atom-4.6299 eV |
Corrected Energy-39.6930 eV
-39.6930 eV = -37.0392 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)