Final Magnetic Moment0.083 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.000 | 277.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.002 | 290.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.007 | 277.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.010 | 207.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.012 | 161.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.015 | 300.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.023 | 300.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.040 | 277.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.064 | 323.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.073 | 167.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.083 | 323.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.104 | 69.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.106 | 23.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.119 | 69.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.155 | 277.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.175 | 298.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.176 | 369.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.178 | 69.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.183 | 290.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.197 | 277.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.199 | 369.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.199 | 277.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.203 | 92.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.222 | 300.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.231 | 193.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.231 | 369.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.232 | 277.0 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.234 | 346.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.236 | 300.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.256 | 92.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.277 | 346.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.279 | 92.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.279 | 300.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.285 | 300.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.285 | 230.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.290 | 346.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.309 | 290.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.325 | 369.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.336 | 138.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.340 | 184.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.348 | 207.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.349 | 23.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.364 | 207.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.381 | 346.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.389 | 23.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.427 | 92.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.428 | 298.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.435 | 290.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.455 | 207.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.457 | 167.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
425 | 169 | 143 | -10 | 0 | 0 |
169 | 425 | 143 | 10 | 0 | 0 |
143 | 143 | 460 | 0 | 0 | 0 |
-10 | 10 | 0 | 109 | 0 | 0 |
0 | 0 | 0 | 0 | 109 | -10 |
0 | 0 | 0 | 0 | -10 | 128 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -1 | -0.6 | 0.4 | 0 | 0 |
-1 | 3 | -0.6 | -0.4 | 0 | 0 |
-0.6 | -0.6 | 2.6 | 0 | 0 | 0 |
0.4 | -0.4 | 0 | 9.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0.7 |
0 | 0 | 0 | 0 | 0.7 | 7.9 |
Shear Modulus GV126 GPa |
Bulk Modulus KV247 GPa |
Shear Modulus GR123 GPa |
Bulk Modulus KR247 GPa |
Shear Modulus GVRH125 GPa |
Bulk Modulus KVRH247 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrTi2Ni9 (mp-1095547) | 0.1691 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4110 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3730 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3298 | 0.193 | 4 |
HfNi3 (mp-12174) | 0.0936 | 0.000 | 2 |
HfNi3 (mp-7285) | 0.0664 | 0.002 | 2 |
Tl (mp-972351) | 0.3789 | 0.000 | 1 |
Hg (mp-569360) | 0.4095 | 0.001 | 1 |
Si (mp-1094057) | 0.4320 | 0.516 | 1 |
Pr (mp-1059528) | 0.4316 | 0.010 | 1 |
Pr (mp-1009594) | 0.4351 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Co |
Final Energy/Atom-8.5344 eV |
Corrected Energy-102.4127 eV
Uncorrected energy = -102.4127 eV
Corrected energy = -102.4127 eV
|
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)