Final Magnetic Moment0.003 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. |
Density1.59 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.000 | 152.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.000 | 259.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.000 | 158.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 152.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.002 | 302.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.003 | 211.7 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.004 | 172.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.004 | 30.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.004 | 43.2 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.005 | 52.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.005 | 172.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.005 | 211.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.005 | 61.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.005 | 152.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.006 | 211.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.011 | 213.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.012 | 61.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.012 | 345.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.013 | 244.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.013 | 30.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.014 | 345.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.014 | 244.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.014 | 213.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.015 | 158.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.015 | 302.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.015 | 211.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.015 | 43.2 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.016 | 52.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.017 | 158.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.018 | 86.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.018 | 152.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.018 | 158.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.020 | 211.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.024 | 302.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.024 | 274.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.028 | 152.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.028 | 61.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.030 | 213.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.030 | 213.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.033 | 86.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.033 | 129.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.035 | 30.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.037 | 213.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.037 | 43.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.039 | 152.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.040 | 213.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.044 | 152.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.044 | 259.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.048 | 86.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.049 | 336.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 15 | 15 | 0 | 0 | 0 |
15 | 21 | 15 | 0 | 0 | 0 |
15 | 15 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
122.9 | -51.6 | -51.6 | 0 | 0 | 0 |
-51.6 | 122.9 | -51.6 | 0 | 0 | 0 |
-51.6 | -51.6 | 122.9 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Shear Modulus GV10 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy3.75 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiAgHg2 (mp-30341) | 0.1039 | 0.141 | 3 |
ZnCu2Ni (mp-30593) | 0.1502 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.1246 | 0.034 | 3 |
GaFeNi2 (mp-1065359) | 0.1327 | 0.065 | 3 |
FeNiPt2 (mp-13463) | 0.0697 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1717 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2881 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3404 | 0.193 | 4 |
NaMg3 (mp-976768) | 0.0125 | 0.111 | 2 |
Rb3Mg (mp-974940) | 0.0220 | 0.191 | 2 |
TiPd (mp-1056985) | 0.0104 | 0.014 | 2 |
HgPt3 (mp-1066522) | 0.0289 | 0.080 | 2 |
ZrHg (mp-2510) | 0.0042 | 0.000 | 2 |
Ce (mp-567332) | 0.1179 | 0.000 | 1 |
Pr (mp-567630) | 0.1044 | 0.008 | 1 |
Sm (mp-21377) | 0.1425 | 0.011 | 1 |
Sc (mp-1055932) | 0.1337 | 0.052 | 1 |
Rb (mp-12628) | 0.1364 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv |
Final Energy/Atom-2.0056 eV |
Corrected Energy-2.0056 eV
-2.0056 eV = -2.0056 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)