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-2.795 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density5.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3TaO4 |
Band Gap1.584 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 324.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 144.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 152.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 108.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 199.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 203.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 272.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 180.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 289.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 108.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 161.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 268.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 159.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 305.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 152.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 144.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 72.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 187.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 272.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 324.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 324.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 288.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 221.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 322.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 278.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 255.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
350 | 94 | 41 | 0 | 0 | 0 |
94 | 350 | 41 | 0 | 0 | 0 |
41 | 41 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 96 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 112 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.7 | -1.3 | 0 | 0 | 0 |
-0.7 | 3.2 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 13.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.9 |
Shear Modulus GV101 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH92 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy1.92 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCrO2 (mp-762454) | 0.2903 | 0.038 | 3 |
Li3NbO4 (mp-36086) | 0.2166 | 0.067 | 3 |
NaYbO2 (mp-756878) | 0.3004 | 0.098 | 3 |
LiNiO2 (mp-770635) | 0.3124 | 0.015 | 3 |
Ca2NF (mp-33588) | 0.2947 | 0.030 | 3 |
Li2CoSnO4 (mp-776996) | 0.1637 | 0.027 | 4 |
Li2TiCoO4 (mp-761572) | 0.1132 | 0.058 | 4 |
Te2Au (mp-1662) | 0.6893 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4093 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.5859 | 0.009 | 2 |
BaO (mp-776658) | 0.6861 | 0.019 | 2 |
Te2Au (mp-567525) | 0.6574 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7154 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ta_pv O |
Final Energy/Atom-7.1155 eV |
Corrected Energy-59.7328 eV
-59.7328 eV = -56.9236 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)