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 / Atom0.000 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. |
Density10.68 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 25.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 36.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 204.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 132.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 108.4 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.000 | 132.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 132.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.002 | 108.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.003 | 127.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.003 | 177.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.004 | 108.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.010 | 127.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.012 | 230.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.013 | 177.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.013 | 177.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.014 | 127.8 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.017 | 178.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.021 | 108.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.021 | 230.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.022 | 153.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.023 | 281.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.026 | 108.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.033 | 309.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.034 | 44.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.035 | 108.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.041 | 108.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.041 | 144.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.041 | 253.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.042 | 127.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.042 | 144.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.045 | 108.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.047 | 144.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.047 | 144.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.049 | 178.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.051 | 281.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.051 | 230.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.057 | 108.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.057 | 221.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.058 | 127.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.059 | 178.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.059 | 265.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.069 | 230.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.077 | 178.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.080 | 127.8 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | 0.081 | 309.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.082 | 76.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.084 | 108.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.090 | 309.8 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 0.093 | 309.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.101 | 289.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 32 | 32 | 0 | 0 | 0 |
32 | 47 | 32 | 0 | 0 | 0 |
32 | 32 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
48.6 | -19.8 | -19.8 | 0 | 0 | 0 |
-19.8 | 48.6 | -19.8 | 0 | 0 | 0 |
-19.8 | -19.8 | 48.6 | 0 | 0 | 0 |
0 | 0 | 0 | 55.6 | 0 | 0 |
0 | 0 | 0 | 0 | 55.6 | 0 |
0 | 0 | 0 | 0 | 0 | 55.6 |
Shear Modulus GV14 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.35 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.708 | 32.088 | 2.215 | 7.286 | |||
pack_evans_james | -3.708 | 32.090 | 0.245 | 3.766 | |||
vinet | -3.709 | 32.065 | 2.262 | 5.767 | |||
tait | -3.709 | 32.064 | 0.248 | 5.920 | |||
birch_euler | -3.709 | 32.082 | 0.278 | 0.783 | |||
pourier_tarantola | -3.710 | 32.058 | 0.043 | 2.805 | |||
birch_lagrange | -3.715 | 32.088 | 0.162 | 6.349 | |||
murnaghan | -3.707 | 32.125 | 0.239 | 3.620 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
YPb3 (mp-20291) | 0.0000 | 0.001 | 2 |
YbIn3 (mp-20469) | 0.0000 | 0.004 | 2 |
NdTl3 (mp-569352) | 0.0000 | 0.000 | 2 |
LiAu3 (mp-11248) | 0.0000 | 0.000 | 2 |
La3Mg (mp-1094855) | 0.0000 | 0.041 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Cs (mp-1055940) | 0.0000 | 0.041 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d |
Final Energy/Atom-3.7126 eV |
Corrected Energy-3.7126 eV
Uncorrected energy = -3.7126 eV
Corrected energy = -3.7126 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)