Final Magnetic Moment0.397 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-0.081 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. |
Density10.27 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.000 | 173.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 76.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.003 | 76.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 106.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.007 | 76.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.009 | 173.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.009 | 61.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.009 | 61.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.011 | 138.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.011 | 195.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.013 | 26.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.013 | 26.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.014 | 79.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.016 | 138.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.022 | 86.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.040 | 76.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.041 | 61.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.045 | 86.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.046 | 30.7 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.046 | 106.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.049 | 185.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.050 | 43.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.057 | 185.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.059 | 26.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.059 | 138.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.061 | 138.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.065 | 76.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.067 | 195.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.067 | 151.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.068 | 151.8 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.070 | 79.7 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.072 | 238.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.081 | 108.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.086 | 86.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.086 | 106.2 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.093 | 212.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.095 | 30.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.097 | 30.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.105 | 43.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.106 | 76.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.114 | 151.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.120 | 185.9 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.124 | 238.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.129 | 26.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.134 | 281.8 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.138 | 238.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.146 | 130.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.149 | 260.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.150 | 53.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.154 | 216.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
203 | 130 | 130 | 0 | 0 | 0 |
130 | 203 | 130 | 0 | 0 | 0 |
130 | 130 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.9 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 9.9 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV71 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR155 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy1.19 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 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 |
Pd3Pb (mp-20849) | 0.0000 | 0.000 | 2 |
Cr3Fe (mp-1008285) | 0.0000 | 0.262 | 2 |
NpAl3 (mp-2573) | 0.0000 | 0.001 | 2 |
ErAl3 (mp-2134) | 0.0000 | 0.000 | 2 |
ThPb3 (mp-21381) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Pd |
Final Energy/Atom-6.3722 eV |
Corrected Energy-25.4888 eV
-25.4888 eV = -25.4888 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)