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 / Atom0.000 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. |
Density1.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap11.803 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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.000 | 224.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.000 | 277.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 224.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 52.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 166.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 166.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.000 | 351.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.000 | 203.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.001 | 224.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.001 | 351.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.001 | 166.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.001 | 148.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.001 | 148.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.001 | 148.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.001 | 96.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.001 | 235.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.001 | 209.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.001 | 183.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.001 | 235.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.001 | 78.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.001 | 314.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.001 | 288.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 166.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.001 | 157.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.001 | 222.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.002 | 104.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.002 | 209.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.002 | 209.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.002 | 224.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.002 | 148.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.002 | 183.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.002 | 333.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.002 | 148.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.002 | 209.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.002 | 314.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.002 | 277.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 209.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.002 | 185.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.002 | 296.4 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.002 | 185.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.002 | 111.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.002 | 185.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.002 | 185.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.002 | 111.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.002 | 351.9 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.003 | 333.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.003 | 92.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.003 | 333.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.003 | 333.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.003 | 277.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 2 | 2 | 0 | 0 | 0 |
2 | 2 | 2 | 0 | 0 | 0 |
2 | 2 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1468.7 | -637.6 | -637.6 | 0 | 0 | 0 |
-637.6 | 1468.7 | -637.6 | 0 | 0 | 0 |
-637.6 | -637.6 | 1468.7 | 0 | 0 | 0 |
0 | 0 | 0 | 1205.7 | 0 | 0 |
0 | 0 | 0 | 0 | 1205.7 | 0 |
0 | 0 | 0 | 0 | 0 | 1205.7 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy2.14 |
Poisson's Ratio0.37 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -0.030 | 24.528 | 0.070 | 11.528 | |||
pack_evans_james | -0.030 | 24.550 | 0.008 | 5.210 | |||
vinet | -0.030 | 24.664 | 0.059 | 10.108 | |||
tait | -0.030 | 24.708 | 0.006 | 8.309 | |||
birch_euler | -0.030 | 24.674 | 0.007 | 4.360 | |||
murnaghan | -0.030 | 24.471 | 0.009 | 4.296 |
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 |
Si (mp-27) | 0.0000 | 0.532 | 1 |
Tc (mp-8638) | 0.0000 | 0.067 | 1 |
Mo (mp-8637) | 0.0000 | 0.411 | 1 |
Pu (mp-114) | 0.0000 | 0.277 | 1 |
Ge (mp-12093) | 0.0000 | 0.334 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ne |
Final Energy/Atom-0.0258 eV |
Corrected Energy-0.0258 eV
-0.0258 eV = -0.0258 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)