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 / Atom0.315 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.369 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. |
Density2.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB13C2 + B |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.012 | 248.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.019 | 272.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 -1> | 0.021 | 254.8 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 0.024 | 162.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.026 | 219.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.027 | 185.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 0.052 | 152.9 |
WS2 (mp-224) | <0 0 1> | <1 -1 -1> | 0.056 | 167.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 -1> | 0.056 | 254.8 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 -1> | 0.056 | 167.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.073 | 248.7 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 0> | 0.073 | 204.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.080 | 193.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.081 | 193.5 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.083 | 232.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.085 | 226.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.087 | 144.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.099 | 226.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.102 | 283.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 -1> | 0.108 | 254.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.116 | 174.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.117 | 226.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.124 | 142.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.128 | 308.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.128 | 188.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.134 | 267.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 -1 -1> | 0.139 | 223.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 0.142 | 204.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.155 | 213.2 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 0.157 | 154.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.165 | 109.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.170 | 154.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.171 | 308.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.173 | 267.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.173 | 218.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 -1 1> | 0.177 | 216.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.181 | 193.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.182 | 144.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 -1 -1> | 0.182 | 223.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.195 | 205.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.201 | 144.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 1> | 0.207 | 216.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.207 | 308.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.208 | 181.7 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.210 | 305.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.211 | 251.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.212 | 248.7 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.212 | 305.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.215 | 144.0 |
SiC (mp-8062) | <1 1 0> | <0 1 -1> | 0.219 | 270.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
354 | 89 | 158 | 10 | 13 | 16 |
89 | 382 | 92 | -41 | -32 | -20 |
158 | 92 | 355 | -8 | 32 | 3 |
10 | -41 | -8 | 129 | 15 | -31 |
13 | -32 | 32 | 15 | 97 | -2 |
16 | -20 | 3 | -31 | -2 | 155 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.6 | -1.5 | -0.7 | -0.1 | -0.6 |
-0.6 | 3.2 | -0.6 | 1 | 1.2 | 0.7 |
-1.5 | -0.6 | 3.8 | 0.3 | -1.3 | 0 |
-0.7 | 1 | 0.3 | 8.7 | -0.9 | 1.9 |
-0.1 | 1.2 | -1.3 | -0.9 | 11.3 | 0.2 |
-0.6 | 0.7 | 0 | 1.9 | 0.2 | 7 |
Shear Modulus GV127 GPa |
Bulk Modulus KV196 GPa |
Shear Modulus GR112 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH119 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C |
Final Energy/Atom-6.6194 eV |
Corrected Energy-132.3871 eV
-132.3871 eV = -132.3871 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)