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-4.493 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. |
Density7.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.868 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 ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.011 | 145.4 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 0.013 | 227.3 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.014 | 153.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.020 | 87.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.030 | 29.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 0.033 | 130.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.039 | 232.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.039 | 259.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.049 | 305.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.049 | 204.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.049 | 210.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.052 | 116.3 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.054 | 227.3 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 0.054 | 259.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.055 | 116.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.056 | 129.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.059 | 203.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.060 | 153.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.061 | 116.3 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.063 | 153.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.067 | 126.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.070 | 129.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.070 | 290.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.071 | 212.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.071 | 116.3 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.072 | 212.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 0.077 | 305.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.079 | 242.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.081 | 87.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.081 | 43.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.082 | 129.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.085 | 181.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.088 | 116.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.088 | 348.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 0.088 | 305.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.088 | 116.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.089 | 259.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.090 | 153.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.090 | 232.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.094 | 212.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 0.099 | 217.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.101 | 129.9 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.101 | 129.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.105 | 232.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.105 | 203.5 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.105 | 87.2 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 0.107 | 212.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.107 | 97.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.107 | 212.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.108 | 261.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
175 | 78 | 69 | 0 | 0 | 0 |
78 | 200 | 43 | 0 | 0 | 0 |
69 | 43 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -1.8 | -12.3 | 0 | 0 | 0 |
-1.8 | 6.2 | -2.5 | 0 | 0 | 0 |
-12.3 | -2.5 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 19.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 20.8 |
Shear Modulus GV53 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy3.29 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaLaBr5 (mp-770392) | 0.7354 | 0.074 | 3 |
BaLaCl5 (mp-770125) | 0.7129 | 0.076 | 3 |
Mg6NiB (mp-1099294) | 0.7278 | 0.230 | 3 |
BiF3 (mp-23237) | 0.1474 | 0.000 | 2 |
SiPd3 (mp-20622) | 0.6484 | 0.000 | 2 |
TlF3 (mp-2632) | 0.6641 | 0.000 | 2 |
YF3 (mp-2416) | 0.4437 | 0.000 | 2 |
PPd3 (mp-19879) | 0.6423 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 F |
Final Energy/Atom-6.7007 eV |
Corrected Energy-107.2111 eV
-107.2111 eV = -107.2111 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)