Final Magnetic Moment0.008 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-0.185 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. |
Density2.97 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 231.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 189.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 252.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 189.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 77.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 77.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 189.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 252.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 309.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 44.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 77.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 223.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 252.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 309.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 89.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 44.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 312.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 178.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 223.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 315.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 189.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 315.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 252.4 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 189.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 252.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 223.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 309.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 223.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 126.2 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 252.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 189.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 231.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 315.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 189.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 267.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 223.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 189.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 44.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 63.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 77.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 189.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 15 | 15 | 0 | 0 | 0 |
15 | 13 | 15 | 0 | 0 | 0 |
15 | 15 | 13 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-319.7 | 171.7 | 171.7 | 0 | 0 | 0 |
171.7 | -319.7 | 171.7 | 0 | 0 | 0 |
171.7 | 171.7 | -319.7 | 0 | 0 | 0 |
0 | 0 | 0 | 50.3 | 0 | 0 |
0 | 0 | 0 | 0 | 50.3 | 0 |
0 | 0 | 0 | 0 | 0 | 50.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR-3 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy-25.90 |
Poisson's Ratio0.36 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.837 | 18.502 | 1.263 | 4.737 | |||
pack_evans_james | -1.837 | 18.502 | 0.140 | 2.916 | |||
vinet | -1.837 | 18.495 | 1.280 | 4.438 | |||
tait | -1.837 | 18.490 | 0.142 | 5.034 | |||
birch_euler | -1.837 | 18.500 | 0.158 | -0.077 | |||
pourier_tarantola | -1.837 | 18.493 | 0.024 | 1.948 | |||
birch_lagrange | -1.838 | 18.500 | 0.088 | 5.688 | |||
murnaghan | -1.837 | 18.516 | 0.137 | 2.813 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2ZnCu (mp-978523) | 0.0000 | 0.015 | 3 |
NaCd2Au (mp-976289) | 0.0000 | 0.026 | 3 |
LiHgPd2 (mp-862737) | 0.0000 | 0.000 | 3 |
Pm2IrRh (mp-863722) | 0.0000 | 0.000 | 3 |
CaAg2Sn (mp-865729) | 0.0000 | 0.054 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Yb3Tc (mp-979954) | 0.0000 | 0.416 | 2 |
Nb3Ru (mp-977434) | 0.0000 | 0.000 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
LiCu3 (mp-974058) | 0.0000 | 0.019 | 2 |
EuCd3 (mp-864634) | 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 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cd |
Final Energy/Atom-1.8434 eV |
Corrected Energy-7.3736 eV
-7.3736 eV = -7.3736 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)