Final Magnetic Moment0.017 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-0.849 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. |
Density17.03 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 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 189.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.007 | 325.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.029 | 108.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.037 | 108.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.053 | 54.2 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.053 | 279.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.062 | 216.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.080 | 27.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.092 | 267.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.131 | 108.3 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.152 | 279.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.170 | 325.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.203 | 189.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.210 | 162.5 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.211 | 108.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.247 | 89.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.252 | 186.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.274 | 352.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.275 | 325.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.283 | 89.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.302 | 279.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.318 | 279.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.322 | 352.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.330 | 81.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.331 | 352.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.335 | 267.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.353 | 243.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.360 | 186.5 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.380 | 154.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.381 | 243.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.384 | 243.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.388 | 108.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.393 | 108.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.420 | 54.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.432 | 189.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.444 | 216.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.454 | 162.5 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.461 | 325.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.469 | 93.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.482 | 243.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.534 | 89.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.610 | 267.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.618 | 216.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.622 | 89.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.636 | 352.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.661 | 93.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.730 | 216.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.736 | 27.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.739 | 27.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.766 | 178.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
394 | 162 | 147 | 11 | 0 | 0 |
162 | 394 | 147 | -11 | 0 | 0 |
147 | 147 | 406 | 0 | 0 | 0 |
11 | -11 | 0 | 91 | 0 | 0 |
0 | 0 | 0 | 0 | 91 | 11 |
0 | 0 | 0 | 0 | 11 | 116 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -1.1 | -0.8 | -0.5 | 0 | 0 |
-1.1 | 3.3 | -0.8 | 0.5 | 0 | 0 |
-0.8 | -0.8 | 3.1 | 0 | 0 | 0 |
-0.5 | 0.5 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.1 | -1.1 |
0 | 0 | 0 | 0 | -1.1 | 8.7 |
Shear Modulus GV109 GPa |
Bulk Modulus KV234 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR234 GPa |
Shear Modulus GVRH107 GPa |
Bulk Modulus KVRH234 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr7Ni20Mo3 (mp-768654) | 0.1727 | 0.022 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.1759 | 0.020 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.1448 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.1680 | 0.031 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1660 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2466 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2275 | 0.193 | 4 |
Mg13Au41 (mp-30407) | 0.1092 | 0.023 | 2 |
MgAu3 (mp-30408) | 0.1115 | 0.000 | 2 |
BiPd3 (mp-30463) | 0.1296 | 0.000 | 2 |
MgAu3 (mp-570017) | 0.0955 | 0.021 | 2 |
ZrPd3 (mp-30842) | 0.1397 | 0.000 | 2 |
Li (mp-976411) | 0.1759 | 0.003 | 1 |
Tc (mp-867351) | 0.1754 | 0.003 | 1 |
Tm (mp-1018122) | 0.1739 | 0.000 | 1 |
Lu (mp-973571) | 0.1724 | 0.001 | 1 |
La (mp-26) | 0.1759 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Pt |
Final Energy/Atom-7.3760 eV |
Corrected Energy-206.5275 eV
-206.5275 eV = -206.5275 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)