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-0.041 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.721 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 MauguinPbam [55] |
Hall-P 2 2ab |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 0.000 | 160.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.004 | 165.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.005 | 165.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.007 | 234.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.012 | 175.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.017 | 160.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.019 | 281.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.023 | 160.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.032 | 234.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.034 | 165.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.034 | 170.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.034 | 120.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.035 | 120.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.035 | 281.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.036 | 160.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.040 | 213.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.041 | 80.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.042 | 170.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.045 | 201.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.046 | 170.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 0.049 | 213.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.052 | 321.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.056 | 165.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.057 | 321.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.060 | 170.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.060 | 292.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.060 | 281.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.062 | 201.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.063 | 234.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.063 | 175.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.064 | 201.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.065 | 321.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.067 | 175.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.073 | 292.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.073 | 175.7 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.074 | 58.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.077 | 160.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.083 | 281.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.088 | 170.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.089 | 284.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.090 | 40.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.090 | 175.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.091 | 170.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.092 | 201.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.100 | 160.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.102 | 281.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.105 | 165.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.108 | 165.6 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.110 | 165.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.113 | 120.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 4 | 17 | 0 | 0 | 0 |
4 | 9 | 9 | 0 | 0 | 0 |
17 | 9 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
57.2 | -16.2 | -8 | 0 | 0 | 0 |
-16.2 | 121.9 | -7.3 | 0 | 0 | 0 |
-8 | -7.3 | 11.3 | 0 | 0 | 0 |
0 | 0 | 0 | 163.3 | 0 | 0 |
0 | 0 | 0 | 0 | 37.2 | 0 |
0 | 0 | 0 | 0 | 0 | 129.8 |
Shear Modulus GV15 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy6.34 |
Poisson's Ratio0.19 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.33 | 0.00 | 0.00 |
0.00 | 10.92 | 0.00 |
0.00 | 0.00 | 15.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.49 | 0.00 | 0.00 |
0.00 | 11.20 | 0.00 |
0.00 | 0.00 | 16.05 |
Polycrystalline dielectric constant
εpoly∞
13.12
|
Polycrystalline dielectric constant
εpoly
13.91
|
Refractive Index n3.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn(InTe2)2 (mp-675577) | 0.5629 | 0.004 | 3 |
Li2WS4 (mp-861184) | 0.5585 | 0.039 | 3 |
Zn(InSe2)2 (mp-34169) | 0.5615 | 0.001 | 3 |
Rb2Zn3O4 (mp-29606) | 0.5030 | 0.000 | 3 |
K2Zn3O4 (mp-28371) | 0.5674 | 0.000 | 3 |
SrCu2SnS4 (mp-17322) | 0.7007 | 0.007 | 4 |
ZnAgPS4 (mp-558807) | 0.6876 | 0.000 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.6730 | 0.019 | 4 |
In2Ag2GeS6 (mp-560386) | 0.6687 | 0.011 | 4 |
SrCu2SnS4 (mp-16988) | 0.7022 | 0.007 | 4 |
GeAs (mp-9548) | 0.4533 | 0.003 | 2 |
SiAs2 (mp-978553) | 0.1740 | 0.000 | 2 |
SiP2 (mp-9996) | 0.5546 | 0.000 | 2 |
GaTe (mp-542812) | 0.4089 | 0.003 | 2 |
GeP (mp-1095275) | 0.5204 | 0.017 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d As |
Final Energy/Atom-4.6882 eV |
Corrected Energy-112.5158 eV
-112.5158 eV = -112.5158 eV (uncorrected energy)
|
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)