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 / Atom0.471 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.471 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. |
Density18.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW |
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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 1> | <1 0 0> | -2.036 | 98.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | -1.970 | 261.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -1.397 | 130.8 |
C (mp-48) | <1 0 1> | <1 1 1> | -1.197 | 198.2 |
TeO2 (mp-2125) | <0 1 1> | <1 1 1> | -1.156 | 226.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | -1.153 | 327.0 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | -1.147 | 277.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | -1.135 | 310.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | -1.051 | 245.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | -0.973 | 212.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | -0.894 | 277.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | -0.870 | 245.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | -0.870 | 254.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | -0.815 | 277.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | -0.801 | 245.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | -0.777 | 245.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | -0.775 | 294.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.772 | 81.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | -0.763 | 277.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | -0.732 | 92.5 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | -0.689 | 208.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | -0.688 | 115.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | -0.679 | 245.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | -0.678 | 196.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | -0.661 | 69.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | -0.653 | 130.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | -0.642 | 254.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | -0.611 | 130.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | -0.605 | 245.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | -0.594 | 130.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | -0.533 | 130.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | -0.522 | 161.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | -0.512 | 141.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | -0.487 | 130.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | -0.464 | 130.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | -0.428 | 161.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | -0.419 | 23.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | -0.395 | 56.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | -0.395 | 185.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | -0.384 | 277.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | -0.383 | 228.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.371 | 130.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | -0.371 | 254.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | -0.360 | 343.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.355 | 81.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | -0.337 | 327.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | -0.315 | 98.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -0.268 | 261.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | -0.258 | 147.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | -0.251 | 294.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 389 | 389 | 0 | 0 | 0 |
389 | 70 | 389 | 0 | 0 | 0 |
389 | 389 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | -74 | 0 | 0 |
0 | 0 | 0 | 0 | -74 | 0 |
0 | 0 | 0 | 0 | 0 | -74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1.7 | 1.4 | 1.4 | 0 | 0 | 0 |
1.4 | -1.7 | 1.4 | 0 | 0 | 0 |
1.4 | 1.4 | -1.7 | 0 | 0 | 0 |
0 | 0 | 0 | -13.5 | 0 | 0 |
0 | 0 | 0 | 0 | -13.5 | 0 |
0 | 0 | 0 | 0 | 0 | -13.5 |
Shear Modulus GV-108 GPa |
Bulk Modulus KV283 GPa |
Shear Modulus GR-94 GPa |
Bulk Modulus KR283 GPa |
Shear Modulus GVRH-101 GPa |
Bulk Modulus KVRH283 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.70 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.489 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.224 | 2 |
Pt (mp-126) | 0.0000 | 0.000 | 1 |
Pd (mp-2) | 0.0000 | 0.000 | 1 |
Fe (mp-150) | 0.0000 | 0.148 | 1 |
Co (mp-102) | 0.0000 | 0.016 | 1 |
Tm (mp-10660) | 0.0000 | 0.031 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv |
Final Energy/Atom-12.4867 eV |
Corrected Energy-12.4867 eV
-12.4867 eV = -12.4867 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)