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-0.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density12.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaNi3 |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 1 0> | 0.008 | 108.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.027 | 92.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.033 | 282.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.041 | 77.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.042 | 43.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.046 | 331.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.050 | 260.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.051 | 216.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.057 | 86.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.063 | 135.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 0.065 | 282.0 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.066 | 185.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.069 | 145.1 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.071 | 173.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.076 | 150.9 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.076 | 185.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.083 | 95.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.088 | 150.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.095 | 190.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.096 | 173.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.099 | 308.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.103 | 190.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.107 | 154.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.109 | 331.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.109 | 317.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.110 | 301.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.113 | 29.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.115 | 96.4 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 0.115 | 319.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.119 | 92.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 0.120 | 203.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.122 | 222.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.123 | 162.4 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.136 | 222.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.137 | 319.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.148 | 319.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.149 | 222.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.157 | 145.1 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 0.158 | 319.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.159 | 231.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.162 | 260.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.165 | 308.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.165 | 173.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.168 | 297.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.176 | 212.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.178 | 308.6 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.195 | 95.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.207 | 327.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.217 | 319.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.222 | 65.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 154 | 153 | 0 | 0 | 0 |
154 | 387 | 126 | 0 | 0 | 0 |
153 | 126 | 366 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 3.2 | -0.6 | 0 | 0 | 0 |
-1.2 | -0.6 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV86 GPa |
Bulk Modulus KV219 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3357 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1812 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3194 | 0.193 | 4 |
Sm5Mg (mp-981747) | 0.1119 | 0.073 | 2 |
InAu3 (mp-569683) | 0.1083 | 0.000 | 2 |
NbNi3 (mp-1451) | 0.0579 | 0.000 | 2 |
Mg2Ti (mp-1094370) | 0.1038 | 0.214 | 2 |
LiMg (mp-1094575) | 0.1078 | 0.024 | 2 |
K (mp-972981) | 0.2410 | 0.008 | 1 |
Y (mp-1059189) | 0.2369 | 0.003 | 1 |
Er (mp-99) | 0.2593 | 0.010 | 1 |
Ho (mp-144) | 0.2593 | 0.014 | 1 |
Pr (mp-1009594) | 0.2506 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ni_pv |
Final Energy/Atom-7.6571 eV |
Corrected Energy-61.2572 eV
-61.2572 eV = -61.2572 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)