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-0.322 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. |
Density11.62 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 |
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) | <0 0 1> | <1 0 0> | 125.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 295.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 236.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 217.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 217.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 59.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 72.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 177.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 209.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 289.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 72.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 334.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 217.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 289.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 292.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 209.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 236.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 334.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 59.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 72.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 295.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 289.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 83.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 217.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 209.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 125.5 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 118.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 295.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 292.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 217.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 72.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 289.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 102 | 102 | 0 | 0 | 0 |
102 | 104 | 102 | 0 | 0 | 0 |
102 | 102 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
375.3 | -186 | -186 | 0 | 0 | 0 |
-186 | 375.3 | -186 | 0 | 0 | 0 |
-186 | -186 | 375.3 | 0 | 0 | 0 |
0 | 0 | 0 | 27.5 | 0 | 0 |
0 | 0 | 0 | 0 | 27.5 | 0 |
0 | 0 | 0 | 0 | 0 | 27.5 |
Shear Modulus GV22 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy46.62 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ga2BSb (mp-631553) | 0.0000 | 1.008 | 3 |
BaSiTc2 (mp-631504) | 0.0000 | 1.264 | 3 |
TmHfRu2 (mp-865215) | 0.0000 | 0.000 | 3 |
Lu2TcPd (mp-865413) | 0.0000 | 0.092 | 3 |
DyAgHg2 (mp-867898) | 0.0000 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
NaYb3 (mp-980189) | 0.0000 | 0.083 | 2 |
SnTe3 (mp-978885) | 0.0000 | 0.325 | 2 |
Ti3Ga (mp-998988) | 0.0000 | 0.129 | 2 |
FeNi3 (mp-1007854) | 0.0000 | 0.367 | 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 Ge_d Au |
Final Energy/Atom-3.5906 eV |
Corrected Energy-14.3622 eV
Uncorrected energy = -14.3622 eV
Corrected energy = -14.3622 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)