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-0.466 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. |
Density8.92 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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.012 | 45.6 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.012 | 211.0 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.013 | 91.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.014 | 182.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.014 | 182.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.014 | 217.0 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 0.017 | 45.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 0.019 | 113.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.023 | 86.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.036 | 295.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.037 | 248.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.041 | 205.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 1 0> | 0.046 | 182.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.050 | 147.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.056 | 91.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.057 | 45.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.064 | 68.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 0.064 | 217.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.070 | 130.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.070 | 159.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.072 | 332.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.073 | 232.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 0.074 | 217.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.075 | 73.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.079 | 295.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.080 | 45.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 0.081 | 227.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.085 | 159.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.087 | 189.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.088 | 212.7 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 0.088 | 227.9 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.091 | 182.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.093 | 63.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.095 | 73.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.101 | 303.8 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 1 0> | 0.102 | 136.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.104 | 184.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.106 | 279.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.107 | 211.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.111 | 274.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 0.115 | 159.5 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.120 | 205.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.121 | 110.8 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 0.121 | 227.9 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 0.122 | 310.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.125 | 217.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.134 | 105.5 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 0.136 | 310.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.137 | 63.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.141 | 110.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
178 | 85 | 112 | 0 | 0 | 0 |
85 | 175 | 111 | 0 | 0 | 0 |
112 | 111 | 137 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | 0.8 | -10.3 | 0 | 0 | 0 |
0.8 | 11.8 | -10.3 | 0 | 0 | 0 |
-10.3 | -10.3 | 24 | 0 | 0 | 0 |
0 | 0 | 0 | 17.3 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV52 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR123 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy2.05 |
Poisson's Ratio0.34 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Pd |
Final Energy/Atom-5.3626 eV |
Corrected Energy-42.9010 eV
-42.9010 eV = -42.9010 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)