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-0.334 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density12.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Ni + TaNi3 |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.003 | 90.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.003 | 130.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.004 | 140.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.009 | 100.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.012 | 269.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.013 | 70.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.014 | 80.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.017 | 90.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.018 | 50.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.019 | 70.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.019 | 70.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.020 | 125.1 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.022 | 175.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.029 | 175.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.033 | 150.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.035 | 75.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.040 | 190.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.068 | 211.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.071 | 125.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.071 | 211.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.074 | 100.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.080 | 134.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.109 | 321.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.115 | 80.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.116 | 134.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.116 | 257.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.118 | 281.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.126 | 281.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.133 | 120.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.134 | 125.1 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 0.135 | 70.8 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 0.136 | 283.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.137 | 70.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.143 | 125.1 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.144 | 257.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.147 | 70.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.154 | 100.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.159 | 215.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.159 | 130.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.166 | 247.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.173 | 271.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 0.173 | 296.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.180 | 106.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.182 | 147.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.185 | 311.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.191 | 100.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.193 | 325.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.199 | 50.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.207 | 150.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.211 | 130.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 221 | 141 | 0 | 0 | 0 |
221 | 270 | 141 | 0 | 0 | 0 |
141 | 141 | 381 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 139 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.5 | -8.9 | -1 | 0 | 0 | 0 |
-8.9 | 11.5 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV90 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR214 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH214 GPa |
Elastic Anisotropy2.20 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2493 | 0.286 | 3 |
RbBi (mp-1066029) | 0.0595 | 0.286 | 2 |
CeBi (mp-635471) | 0.0387 | 0.161 | 2 |
SmAs (mp-1009814) | 0.0449 | 0.448 | 2 |
SmBi (mp-1059552) | 0.0651 | 0.197 | 2 |
CeSb (mp-21140) | 0.0199 | 0.194 | 2 |
Si (mp-1056579) | 0.3229 | 0.486 | 1 |
Sc (mp-601273) | 0.2624 | 0.128 | 1 |
Pa (mp-62) | 0.1787 | 0.027 | 1 |
Pr (mp-1056311) | 0.2450 | 0.086 | 1 |
Sn (mp-55) | 0.1316 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ni_pv |
Final Energy/Atom-8.1402 eV |
Corrected Energy-24.4206 eV
-24.4206 eV = -24.4206 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)