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-0.369 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. |
Density12.10 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 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.005 | 94.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.006 | 94.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.011 | 124.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 0.013 | 250.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.015 | 124.5 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.016 | 361.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.028 | 131.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.033 | 94.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.045 | 131.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.050 | 94.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.050 | 102.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.055 | 56.4 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 0.067 | 307.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.070 | 150.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.070 | 94.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.090 | 263.3 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 0.091 | 307.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.105 | 131.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.106 | 131.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.119 | 361.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.130 | 227.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.135 | 180.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.145 | 282.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.145 | 284.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.146 | 56.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.152 | 263.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.152 | 56.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.156 | 56.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.160 | 18.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.164 | 263.3 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.185 | 244.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.187 | 163.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.187 | 37.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.188 | 204.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.192 | 131.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.199 | 143.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.201 | 131.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.239 | 227.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 0.241 | 227.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 0.245 | 227.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.247 | 91.1 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.247 | 81.9 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.249 | 184.3 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.257 | 282.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.264 | 56.4 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.280 | 122.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.281 | 131.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.283 | 41.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.294 | 300.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.303 | 300.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
338 | 203 | 120 | 0 | 0 | 0 |
203 | 450 | 153 | 0 | 0 | 0 |
120 | 153 | 311 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 143 | 0 |
0 | 0 | 0 | 0 | 0 | 167 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.6 | -0.8 | 0 | 0 | 0 |
-1.6 | 3.3 | -1 | 0 | 0 | 0 |
-0.8 | -1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV121 GPa |
Bulk Modulus KV228 GPa |
Shear Modulus GR113 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH117 GPa |
Bulk Modulus KVRH222 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoAs (mp-9998) | 0.2080 | 0.051 | 2 |
GeRh (mp-22239) | 0.3430 | 0.000 | 2 |
SiIr (mp-1128) | 0.3000 | 0.000 | 2 |
CrP (mp-21048) | 0.1612 | 0.000 | 2 |
VAs (mp-19940) | 0.3292 | 0.000 | 2 |
Rb (mp-1063817) | 0.7272 | 0.181 | 1 |
Hg (mp-1077098) | 0.7382 | 0.020 | 1 |
K (mp-1080043) | 0.7390 | 0.064 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P W_pv |
Final Energy/Atom-9.5547 eV |
Corrected Energy-76.4377 eV
-76.4377 eV = -76.4377 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)