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-0.521 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. |
Density9.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.856 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.009 | 185.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.011 | 45.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.020 | 90.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.023 | 30.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.029 | 105.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.032 | 196.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 0.035 | 227.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.038 | 136.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.039 | 157.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.049 | 87.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.060 | 87.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.066 | 120.9 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.071 | 115.6 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 0.074 | 237.8 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.079 | 87.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.079 | 105.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.082 | 45.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.087 | 185.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.088 | 101.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.088 | 362.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.096 | 30.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.097 | 101.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.106 | 185.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.122 | 35.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 0.126 | 227.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.135 | 140.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.149 | 273.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.163 | 90.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.175 | 297.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.186 | 267.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.187 | 362.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.198 | 166.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.200 | 87.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 0.206 | 151.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.208 | 226.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.210 | 136.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.214 | 287.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.218 | 245.7 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.218 | 35.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.223 | 211.6 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.233 | 271.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.245 | 196.5 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 0.247 | 254.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.250 | 203.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.258 | 166.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 0.262 | 237.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.286 | 35.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.293 | 136.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.294 | 152.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.318 | 87.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
414 | 129 | 131 | 0 | 0 | 0 |
129 | 538 | 48 | 0 | 0 | 0 |
131 | 48 | 346 | 0 | 0 | 0 |
0 | 0 | 0 | 106 | 0 | 0 |
0 | 0 | 0 | 0 | 198 | 0 |
0 | 0 | 0 | 0 | 0 | 180 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.6 | -1 | 0 | 0 | 0 |
-0.6 | 2 | 0 | 0 | 0 | 0 |
-1 | 0 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 5.1 | 0 |
0 | 0 | 0 | 0 | 0 | 5.5 |
Shear Modulus GV163 GPa |
Bulk Modulus KV213 GPa |
Shear Modulus GR150 GPa |
Bulk Modulus KR206 GPa |
Shear Modulus GVRH157 GPa |
Bulk Modulus KVRH209 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
18.30 | 0.00 | 0.00 |
0.00 | 20.81 | 0.00 |
0.00 | 0.00 | 15.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
28.89 | 0.00 | 0.00 |
0.00 | 29.18 | 0.00 |
0.00 | 0.00 | 33.21 |
Polycrystalline dielectric constant
εpoly∞
18.21
|
Polycrystalline dielectric constant
εpoly
30.43
|
Refractive Index n4.27 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Os_pv |
Final Energy/Atom-7.8721 eV |
Corrected Energy-47.2327 eV
-47.2327 eV = -47.2327 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)