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-3.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density7.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaAlO4 |
Band Gap1.820 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 0.017 | 138.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.036 | 135.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.037 | 323.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.044 | 328.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 0.048 | 138.6 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.051 | 328.9 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 0.053 | 174.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.054 | 212.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.058 | 330.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.059 | 58.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.060 | 209.7 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.065 | 328.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.075 | 220.5 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.078 | 290.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.079 | 192.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.085 | 323.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.086 | 231.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.089 | 358.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.089 | 96.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.090 | 165.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.096 | 77.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.098 | 165.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.099 | 290.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.108 | 358.2 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.112 | 358.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 0.113 | 231.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.116 | 250.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.121 | 150.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.121 | 220.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.125 | 209.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.128 | 309.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.129 | 251.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.139 | 323.3 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.139 | 165.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.143 | 220.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.144 | 165.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.154 | 250.9 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 0.156 | 138.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.161 | 174.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.183 | 82.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.187 | 212.8 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 0.190 | 174.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.191 | 55.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 0.191 | 231.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.199 | 248.0 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.200 | 220.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.202 | 154.8 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.205 | 154.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.209 | 82.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.210 | 309.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
589 | 31 | 81 | 0 | 0 | 0 |
31 | 309 | 175 | 0 | 0 | 0 |
81 | 175 | 509 | 0 | 0 | 0 |
0 | 0 | 0 | 136 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.7 | -0.0 | -0.3 | 0 | 0 | -0.0 |
-0.0 | 4.0 | -1.4 | 0 | 0 | -0.0 |
-0.3 | -1.4 | 2.5 | 0 | 0 | 0.0 |
0 | 0 | 0 | 7.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.6 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 0 | 16.5 |
Shear Modulus GV135 GPa |
Bulk Modulus KV220 GPa |
Shear Modulus GR107 GPa |
Bulk Modulus KR204 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH212 GPa |
Elastic Anisotropy1.37 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni3OF5 (mp-764910) | 0.0944 | 0.074 | 3 |
TiVO4 (mp-690490) | 0.0953 | 0.033 | 3 |
LiV2F6 (mp-559701) | 0.0900 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0780 | 0.000 | 3 |
U(RhO3)2 (mp-13836) | 0.0918 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.1779 | 0.064 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2100 | 0.007 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2180 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2097 | 0.073 | 4 |
Ta2CrNO5 (mp-849504) | 0.1833 | 0.061 | 4 |
PbCl2 (mp-862871) | 0.1089 | 0.000 | 2 |
RhCl2 (mp-867259) | 0.1128 | 0.195 | 2 |
MgF2 (mp-1249) | 0.1069 | 0.000 | 2 |
CrO2 (mp-715486) | 0.1129 | 0.000 | 2 |
CaCl2 (mp-22904) | 0.1097 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Al O |
Final Energy/Atom-8.7755 eV |
Corrected Energy-55.4622 eV
-55.4622 eV = -52.6531 eV (uncorrected energy) - 2.8092 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)