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-0.261 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. |
Density2.48 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 |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 291.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 237.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 280.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 158.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 237.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 317.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 237.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 291.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 280.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 317.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 280.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 280.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 280.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 280.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 291.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 158.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 291.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 168.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 224.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 280.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 291.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 291.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 280.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 317.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 280.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 237.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 237.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 291.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 280.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 317.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 317.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 280.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 291.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 280.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 280.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 280.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 317.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 291.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 9 | 9 | 0 | 0 | 0 |
9 | 27 | 9 | 0 | 0 | 0 |
9 | 9 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.2 | -12 | -12 | 0 | 0 | 0 |
-12 | 46.2 | -12 | 0 | 0 | 0 |
-12 | -12 | 46.2 | 0 | 0 | 0 |
0 | 0 | 0 | 40.4 | 0 | 0 |
0 | 0 | 0 | 0 | 40.4 | 0 |
0 | 0 | 0 | 0 | 0 | 40.4 |
Shear Modulus GV18 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.10 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AcYbMg2 (mp-979950) | 0.0000 | 0.004 | 3 |
MgScHg2 (mp-977564) | 0.0000 | 0.000 | 3 |
Er2CuPt (mp-862940) | 0.0000 | 0.008 | 3 |
Mn2NbAl (mp-865011) | 0.0000 | 0.000 | 3 |
YbCdHg2 (mp-865742) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.069 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.067 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Cd (mp-983062) | 0.0000 | 0.065 | 2 |
K3Sc (mp-973535) | 0.0000 | 0.617 | 2 |
Ag3Ge (mp-985283) | 0.0000 | 0.105 | 2 |
Li3Zn (mp-976412) | 0.0000 | 0.007 | 2 |
PmCd3 (mp-862899) | 0.0000 | 0.011 | 2 |
Br (mp-673171) | 0.0000 | 0.616 | 1 |
Ti (mp-73) | 0.0000 | 0.114 | 1 |
I (mp-684663) | 0.0000 | 0.455 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.153 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv Ga_d |
Final Energy/Atom-2.5084 eV |
Corrected Energy-10.0335 eV
-10.0335 eV = -10.0335 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)