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-0.931 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density15.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2N |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 100.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.000 | 158.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.012 | 158.6 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.022 | 275.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.026 | 166.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.032 | 33.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.033 | 158.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.043 | 52.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.044 | 75.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.049 | 8.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.055 | 158.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.057 | 292.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.058 | 8.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.069 | 267.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.071 | 200.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.073 | 91.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.075 | 267.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.077 | 108.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.088 | 138.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.090 | 125.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.092 | 267.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.093 | 212.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.095 | 75.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.096 | 158.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.105 | 133.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.108 | 108.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.110 | 133.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.115 | 136.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.132 | 225.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.133 | 121.2 |
C (mp-48) | <1 1 0> | <1 1 1> | 0.153 | 165.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.163 | 167.0 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.166 | 210.3 |
SiC (mp-7631) | <1 1 1> | <1 1 1> | 0.181 | 82.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.183 | 86.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.194 | 182.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.198 | 25.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.199 | 277.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.212 | 75.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.221 | 83.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.233 | 267.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.234 | 78.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.240 | 52.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.242 | 121.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.245 | 141.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.247 | 108.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.252 | 52.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.255 | 75.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.256 | 190.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.256 | 175.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
441 | 140 | 218 | -45 | 0 | 0 |
140 | 441 | 218 | 45 | 0 | 0 |
218 | 218 | 426 | 0 | 0 | 0 |
-45 | 45 | 0 | 123 | 0 | 0 |
0 | 0 | 0 | 0 | 123 | -45 |
0 | 0 | 0 | 0 | -45 | 150 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.5 | -1.4 | 1.4 | 0 | 0 |
-0.5 | 3.3 | -1.4 | -1.4 | 0 | 0 |
-1.4 | -1.4 | 3.8 | 0 | 0 | 0 |
1.4 | -1.4 | 0 | 9.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 2.8 |
0 | 0 | 0 | 0 | 2.8 | 7.5 |
Shear Modulus GV128 GPa |
Bulk Modulus KV273 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR272 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH272 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaPbI4 (mp-754540) | 0.2594 | 0.001 | 3 |
BiTeCl (mp-28944) | 0.2966 | 0.000 | 3 |
Sb2Te2Se (mp-3525) | 0.3163 | 0.000 | 3 |
BiTeBr (mp-33723) | 0.1481 | 0.000 | 3 |
Bi2Te2Se (mp-29666) | 0.3035 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6924 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.6124 | 0.000 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.7098 | 1.437 | 4 |
Ta2C (mp-7088) | 0.0691 | 0.000 | 2 |
PbI2 (mp-672671) | 0.0947 | 0.008 | 2 |
W2C (mp-1008625) | 0.1074 | 0.137 | 2 |
V2C (mp-1008632) | 0.0234 | 0.018 | 2 |
Nb2C (mp-2318) | 0.0871 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv N |
Final Energy/Atom-11.4872 eV |
Corrected Energy-34.4615 eV
-34.4615 eV = -34.4615 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)