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 OrderingNon-magnetic |
Formation Energy / Atom-3.923 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2O3 |
Band Gap4.392 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.004 | 69.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.044 | 139.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.056 | 201.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.073 | 174.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.078 | 294.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.081 | 100.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.108 | 174.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.115 | 139.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 0.118 | 294.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.131 | 139.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.132 | 174.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.134 | 174.5 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.136 | 106.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.136 | 98.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.137 | 174.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.156 | 98.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.161 | 174.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.174 | 279.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.179 | 100.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.182 | 314.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.194 | 279.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.197 | 139.6 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.200 | 294.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.201 | 279.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.203 | 349.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.234 | 98.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 0.251 | 208.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.257 | 314.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.258 | 314.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.265 | 34.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.283 | 279.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.284 | 139.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.288 | 34.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.295 | 139.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.303 | 209.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.305 | 139.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.309 | 314.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.310 | 196.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.310 | 209.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.326 | 196.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.331 | 174.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.339 | 314.1 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.344 | 139.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.349 | 314.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.350 | 314.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.351 | 314.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.355 | 209.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.361 | 69.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.373 | 209.4 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.377 | 196.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 92 | 89 | 0 | 0 | 0 |
92 | 215 | 110 | 0 | 0 | 0 |
89 | 110 | 250 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -1.9 | -1.3 | 0 | 0 | 0 |
-1.9 | 6.6 | -2.2 | 0 | 0 | 0 |
-1.3 | -2.2 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.1 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 15.1 |
Shear Modulus GV65 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2TiWO6 (mvc-5939) | 0.2871 | 0.062 | 4 |
LiCoOF2 (mp-849507) | 0.3227 | 0.099 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.3007 | 0.042 | 4 |
Li3V4NiO12 (mp-772005) | 0.3189 | 0.064 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.2786 | 0.090 | 4 |
Ac2S3 (mp-977351) | 0.2409 | 0.039 | 2 |
V2O3 (mp-849288) | 0.2490 | 0.033 | 2 |
Yb3N2 (mp-864675) | 0.2775 | 0.000 | 2 |
Al2O3 (mp-776490) | 0.2220 | 0.048 | 2 |
Y2O3 (mp-754759) | 0.2882 | 0.051 | 2 |
Hf2N2O (mp-754361) | 0.2677 | 0.097 | 3 |
CaBiO3 (mp-867749) | 0.2779 | 0.021 | 3 |
Mg4Sb2O9 (mp-676305) | 0.2786 | 0.000 | 3 |
Ti2Fe4O9 (mp-761631) | 0.2698 | 0.211 | 3 |
Zr2N2O (mp-776239) | 0.2776 | 0.099 | 3 |
Li4MnV2WO12 (mp-773239) | 0.4990 | 0.091 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5764 | 0.075 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.5753 | 0.056 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.5834 | 0.073 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5800 | 0.103 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv O |
Final Energy/Atom-9.0506 eV |
Corrected Energy-378.8771 eV
-378.8771 eV = -362.0222 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)