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-0.934 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. |
Density6.73 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.015 | 307.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.018 | 269.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.020 | 124.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.023 | 76.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.029 | 57.9 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.035 | 248.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.038 | 159.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 0.045 | 124.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.068 | 137.1 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.069 | 76.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.077 | 137.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.079 | 115.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.082 | 274.2 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.084 | 124.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.090 | 96.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.091 | 108.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.092 | 83.0 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.097 | 153.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.103 | 173.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.110 | 76.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.111 | 136.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 0.126 | 106.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.130 | 212.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.137 | 173.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.144 | 173.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.145 | 83.0 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.155 | 173.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.165 | 217.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 0.179 | 153.7 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.182 | 83.0 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.185 | 212.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.185 | 54.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.190 | 250.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.191 | 217.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.196 | 115.3 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.220 | 173.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.221 | 57.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.225 | 54.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.227 | 57.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.227 | 108.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.229 | 73.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.230 | 212.3 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.240 | 307.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.254 | 274.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.259 | 244.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.270 | 244.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.278 | 190.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 0.280 | 73.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.290 | 124.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.297 | 173.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 126 | 89 | 0 | 8 | 0 |
126 | 239 | 110 | 0 | -5 | 0 |
89 | 110 | 276 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | -3 |
8 | -5 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | -3 | 0 | 91 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -3 | -0.9 | 0 | -0.8 | 0 |
-3 | 6.5 | -1.6 | 0 | 0.7 | 0 |
-0.9 | -1.6 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 10.9 | 0 | 0.3 |
-0.8 | 0.7 | 0 | 0 | 13.1 | 0 |
0 | 0 | 0 | 0.3 | 0 | 11 |
Shear Modulus GV80 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH154 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.1870 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.1350 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.1233 | 0.000 | 3 |
NbCoB2 (mp-20877) | 0.6276 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6004 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3126 | 0.106 | 4 |
ThGa (mp-30669) | 0.2842 | 0.000 | 2 |
GdGa (mp-20353) | 0.3184 | 0.000 | 2 |
CeGa (mp-1018276) | 0.3025 | 0.000 | 2 |
GdGa (mp-917119) | 0.3202 | 0.000 | 2 |
ThAl (mp-178) | 0.2737 | 0.019 | 2 |
Si (mp-1001113) | 0.7241 | 0.490 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Co P |
Final Energy/Atom-8.3378 eV |
Corrected Energy-66.7023 eV
-66.7023 eV = -66.7023 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)