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-0.471 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. |
Density13.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.003 | 284.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.009 | 36.3 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.011 | 115.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.015 | 109.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.015 | 346.1 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.018 | 115.4 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.019 | 300.0 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.019 | 129.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.022 | 241.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.025 | 109.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.027 | 215.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.027 | 109.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.029 | 115.4 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.033 | 115.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.035 | 138.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.039 | 115.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.041 | 344.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.046 | 109.0 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.051 | 115.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.053 | 109.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.057 | 175.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.060 | 181.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.062 | 115.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.065 | 253.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.066 | 109.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.067 | 131.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.067 | 131.4 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.068 | 338.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.087 | 346.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.091 | 212.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.092 | 190.9 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.097 | 300.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.106 | 207.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.111 | 72.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.115 | 181.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.117 | 372.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.123 | 276.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.123 | 138.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.131 | 109.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 0.137 | 318.2 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.137 | 161.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.140 | 222.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.144 | 197.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 1> | 0.149 | 286.3 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.159 | 92.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.170 | 346.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.175 | 127.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.183 | 169.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.185 | 253.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 0.188 | 190.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 107 | 127 | 0 | 0 | 0 |
107 | 201 | 110 | 0 | 0 | 0 |
127 | 110 | 195 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -2.3 | -4.5 | 0 | 0 | 0 |
-2.3 | 7.8 | -2.9 | 0 | 0 | 0 |
-4.5 | -2.9 | 9.7 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV56 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.33 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Pt |
Final Energy/Atom-5.8156 eV |
Corrected Energy-46.5248 eV
-46.5248 eV = -46.5248 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)