Final Magnetic Moment0.001 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-0.413 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. |
Density7.52 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 253.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 167.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 215.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 119.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 215.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 263.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 169.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 205.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 220.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 322.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 203.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 16.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 117.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 263.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 203.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 87.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 87.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 304.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 287.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 287.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 87.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 287.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 191.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 263.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 239.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 215.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 205.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 205.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 253.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 118.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 119.6 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 253.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 215.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 84 | 84 | 0 | 0 | 0 |
84 | 204 | 84 | 0 | 0 | 0 |
84 | 84 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 6.5 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV69 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.27 |
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 |
Dy3Ga (mp-984713) | 0.0000 | 0.098 | 2 |
Th3U (mp-979114) | 0.0000 | 0.261 | 2 |
Ru3I (mp-974457) | 0.0000 | 0.890 | 2 |
TmNp3 (mp-1005727) | 0.0000 | 0.671 | 2 |
PmTl3 (mp-862970) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa Si |
Final Energy/Atom-6.8588 eV |
Corrected Energy-27.4350 eV
-27.4350 eV = -27.4350 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)