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-0.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density13.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa3Si + Ta5Si3 |
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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 38.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.005 | 38.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.007 | 189.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.012 | 38.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.025 | 191.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.027 | 94.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 0> | 0.042 | 134.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 0> | 0.045 | 134.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.048 | 134.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.048 | 134.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.051 | 191.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 0.053 | 134.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.064 | 38.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.075 | 153.3 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.078 | 312.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.083 | 315.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 0.084 | 312.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.090 | 284.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.092 | 134.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.094 | 248.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.100 | 99.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.101 | 94.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.106 | 38.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.109 | 267.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.112 | 306.6 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.113 | 99.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.113 | 306.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.114 | 89.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.128 | 221.0 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.132 | 44.7 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.132 | 312.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.155 | 153.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.156 | 268.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.157 | 44.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.160 | 153.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.165 | 153.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.171 | 252.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.173 | 38.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.179 | 89.3 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.182 | 134.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.185 | 252.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.187 | 268.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.201 | 115.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.203 | 268.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.203 | 268.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.212 | 134.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.222 | 347.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.226 | 312.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.239 | 221.0 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.249 | 89.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
331 | 150 | 150 | 0 | 0 | 0 |
150 | 334 | 169 | 0 | 0 | 0 |
150 | 169 | 334 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | 0 |
0 | 0 | 0 | 0 | 135 | 0 |
0 | 0 | 0 | 0 | 0 | 135 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 4.4 | -1.7 | 0 | 0 | 0 |
-1.2 | -1.7 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7.4 |
Shear Modulus GV114 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR110 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH112 GPa |
Bulk Modulus KVRH215 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1143 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2449 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2185 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2953 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2438 | 0.063 | 3 |
MnSn2 (mp-1077425) | 0.0276 | 0.136 | 2 |
Th2Ge (mp-16370) | 0.0109 | 0.004 | 2 |
Hf2Ni (mp-861) | 0.0538 | 0.005 | 2 |
MnSn2 (mp-20086) | 0.0699 | 0.136 | 2 |
FeSn2 (mp-22752) | 0.0636 | 0.115 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Si |
Final Energy/Atom-10.2701 eV |
Corrected Energy-61.6205 eV
-61.6205 eV = -61.6205 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)