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 / Atom-0.226 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. |
Density5.72 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.000 | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 46.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.000 | 57.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 229.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.002 | 187.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.002 | 229.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.003 | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.004 | 46.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.004 | 57.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.005 | 187.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.005 | 229.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.007 | 231.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.008 | 33.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.009 | 46.8 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.010 | 57.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.010 | 280.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.014 | 229.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.016 | 231.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.020 | 231.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.020 | 231.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.025 | 93.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.027 | 140.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.029 | 33.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.035 | 46.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.036 | 140.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.036 | 66.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.037 | 165.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.038 | 229.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.040 | 264.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.043 | 93.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.044 | 171.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.044 | 165.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.050 | 330.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.051 | 198.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.051 | 66.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.053 | 231.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.053 | 233.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.055 | 140.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.055 | 233.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.057 | 280.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.063 | 264.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.070 | 264.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.072 | 33.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.076 | 165.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.080 | 165.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.082 | 132.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.084 | 46.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.086 | 132.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.087 | 93.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.087 | 327.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 94 | 94 | 0 | 0 | 0 |
94 | 125 | 94 | 0 | 0 | 0 |
94 | 94 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.3 | -9.5 | -9.5 | 0 | 0 | 0 |
-9.5 | 22.3 | -9.5 | 0 | 0 | 0 |
-9.5 | -9.5 | 22.3 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV62 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy4.85 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2PdPt (mp-981368) | 0.0000 | 0.008 | 3 |
Sr2VW (mp-631384) | 0.0000 | 1.812 | 3 |
Sm2InHg (mp-1005693) | 0.0000 | 0.000 | 3 |
TiSiRu2 (mp-865681) | 0.0000 | 0.000 | 3 |
YbCdPd2 (mp-865744) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
K3V (mp-973444) | 0.0000 | 0.883 | 2 |
TaW3 (mp-979289) | 0.0000 | 0.000 | 2 |
CrFe3 (mp-1018067) | 0.0000 | 0.065 | 2 |
ErH3 (mp-1018063) | 0.0000 | 0.077 | 2 |
Ti3Ge (mp-998987) | 0.0000 | 0.192 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Si |
Final Energy/Atom-4.1083 eV |
Corrected Energy-16.3623 eV
Uncorrected energy = -16.4333 eV
Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV
Corrected energy = -16.3623 eV
|
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)