Final Magnetic Moment0.002 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-0.419 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. |
Density6.46 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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 215.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 139.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 242.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 342.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 242.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 295.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 152.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 186.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 139.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 242.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 342.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 152.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 342.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 188.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 134.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 188.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 326.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 326.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 139.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 139.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 186.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 326.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 76.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 152.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 186.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 304.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 242.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 215.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 242.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 342.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 215.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 134.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 342.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 295.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 228.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 342.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 215.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 242.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 46.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 326.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 152.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 186.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 215.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
330 | 123 | 123 | 0 | 0 | 0 |
123 | 330 | 123 | 0 | 0 | 0 |
123 | 123 | 330 | 0 | 0 | 0 |
0 | 0 | 0 | 142 | 0 | 0 |
0 | 0 | 0 | 0 | 142 | 0 |
0 | 0 | 0 | 0 | 0 | 142 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV126 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR123 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH125 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho2OsPt (mp-976939) | 0.0000 | 0.119 | 3 |
Sc2GaPt (mp-972869) | 0.0000 | 0.005 | 3 |
PmCdPt2 (mp-862897) | 0.0000 | 0.000 | 3 |
LiTbAu2 (mp-864824) | 0.0000 | 0.001 | 3 |
Li2TlBi (mp-865713) | 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 |
ZnCr3 (mp-971752) | 0.0000 | 0.233 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
Ge3Sb (mp-976122) | 0.0000 | 0.334 | 2 |
PrCd3 (mp-862755) | 0.0000 | 0.000 | 2 |
V3Os (mp-866121) | 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: Be_sv Co Ni_pv |
Final Energy/Atom-5.5104 eV |
Corrected Energy-22.0418 eV
-22.0418 eV = -22.0418 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)