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-0.344 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density10.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe3Pt2 + Ge |
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 MauguinPnnm [58] |
Hall-P 2 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 1 1> | 0.004 | 128.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.014 | 318.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.024 | 168.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.025 | 293.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.025 | 281.6 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.027 | 168.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 0.028 | 223.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.032 | 82.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 0.037 | 284.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 0.040 | 56.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.055 | 93.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.056 | 73.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.065 | 179.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.068 | 93.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.072 | 131.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 0.072 | 281.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.078 | 110.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 0.081 | 204.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.082 | 73.4 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.083 | 204.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.084 | 318.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.085 | 330.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 0.085 | 102.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.090 | 139.4 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.090 | 121.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 0.097 | 318.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.098 | 256.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.104 | 123.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.117 | 123.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.117 | 243.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 0.121 | 51.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.128 | 226.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.133 | 139.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.145 | 243.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.146 | 313.3 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.148 | 313.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.160 | 209.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.161 | 168.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.166 | 87.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.167 | 139.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.169 | 313.8 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.171 | 293.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.173 | 318.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.174 | 156.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 0.174 | 168.7 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.175 | 318.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.179 | 183.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.192 | 139.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.192 | 313.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.199 | 256.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 110 | 83 | 0 | 0 | 0 |
110 | 220 | 68 | 0 | 0 | 0 |
83 | 68 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -2.8 | -3.4 | 0 | 0 | 0 |
-2.8 | 6.4 | -1.5 | 0 | 0 | 0 |
-3.4 | -1.5 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV55 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.31 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Pt |
Final Energy/Atom-5.4458 eV |
Corrected Energy-32.6751 eV
-32.6751 eV = -32.6751 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)