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-0.624 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. |
Density9.39 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%)
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 303.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 278.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 278.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 227.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 227.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 322.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 227.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 278.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 303.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 227.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 227.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 278.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 92.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 268.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 214.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 268.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 268.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 227.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 278.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 151.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 214.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 268.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 227.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 92.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 151.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 227.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 92.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 107.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 214.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 303.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 268.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 268.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 268.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 268.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 227.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 268.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 53.7 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 268.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 62 | 62 | 0 | 0 | 0 |
62 | 87 | 62 | 0 | 0 | 0 |
62 | 62 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.8 | -11.5 | -11.5 | 0 | 0 | 0 |
-11.5 | 27.8 | -11.5 | 0 | 0 | 0 |
-11.5 | -11.5 | 27.8 | 0 | 0 | 0 |
0 | 0 | 0 | 52.7 | 0 | 0 |
0 | 0 | 0 | 0 | 52.7 | 0 |
0 | 0 | 0 | 0 | 0 | 52.7 |
Shear Modulus GV16 GPa |
Bulk Modulus KV70 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH70 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScBiPd2 (mp-973126) | 0.0000 | 0.075 | 3 |
NbGaFe2 (mp-977410) | 0.0000 | 0.000 | 3 |
Pm2CdGe (mp-862994) | 0.0000 | 0.000 | 3 |
Tm2AgRu (mp-865282) | 0.0000 | 0.000 | 3 |
Al2RuPt (mp-867125) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Cd (mp-983062) | 0.0000 | 0.057 | 2 |
K3Sc (mp-973535) | 0.0000 | 0.615 | 2 |
Ag3Ge (mp-985283) | 0.0000 | 0.100 | 2 |
Li3Zn (mp-976412) | 0.0000 | 0.006 | 2 |
PmCd3 (mp-862899) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv La Au |
Final Energy/Atom-3.8255 eV |
Corrected Energy-15.3020 eV
-15.3020 eV = -15.3020 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)