Final Magnetic Moment0.012 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-0.273 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. |
Density9.12 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.000 | 30.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.000 | 43.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.001 | 184.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.001 | 26.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.002 | 137.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.002 | 150.7 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.006 | 79.1 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.006 | 236.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.007 | 26.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.007 | 26.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.010 | 76.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.010 | 30.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.011 | 43.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.015 | 184.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.015 | 60.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.016 | 76.1 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.022 | 236.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.028 | 129.2 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.028 | 236.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.033 | 172.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.034 | 137.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.037 | 172.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.039 | 76.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.043 | 258.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.049 | 52.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.055 | 86.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.055 | 107.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.058 | 334.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.064 | 43.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.064 | 105.5 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.065 | 210.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.067 | 86.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.067 | 344.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.067 | 60.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.068 | 184.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.069 | 150.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.071 | 137.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.076 | 193.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.079 | 152.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.082 | 193.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.082 | 79.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.083 | 289.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.087 | 322.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.089 | 64.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.091 | 167.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.091 | 301.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.092 | 193.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.108 | 228.3 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.118 | 279.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.120 | 167.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 107 | 107 | 0 | 0 | 0 |
107 | 154 | 107 | 0 | 0 | 0 |
107 | 107 | 154 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | -6.2 | -6.2 | 0 | 0 | 0 |
-6.2 | 15.1 | -6.2 | 0 | 0 | 0 |
-6.2 | -6.2 | 15.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.6 |
Shear Modulus GV46 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy1.15 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0001 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ce3Br (mp-984727) | 0.0000 | 0.412 | 2 |
Mg3Ga (mp-978280) | 0.0000 | 0.045 | 2 |
TmTh3 (mp-980014) | 0.0000 | 0.033 | 2 |
AgAu3 (mp-863750) | 0.0000 | 0.003 | 2 |
PaCo3 (mp-864655) | 0.0000 | 0.000 | 2 |
P (mp-674158) | 0.0001 | 3.518 | 1 |
Xe (mp-611517) | 0.0001 | 0.006 | 1 |
Eu (mp-623532) | 0.0001 | 0.035 | 1 |
He (mp-614456) | 0.0001 | 0.008 | 1 |
Au (mp-81) | 0.0001 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pd |
Final Energy/Atom-4.6327 eV |
Corrected Energy-18.5307 eV
-18.5307 eV = -18.5307 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)