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 / Atom-0.329 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. |
Density7.76 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.000 | 158.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.001 | 277.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.006 | 158.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.006 | 129.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.023 | 228.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.029 | 114.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.033 | 158.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.033 | 114.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.037 | 158.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.038 | 129.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.039 | 158.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.040 | 114.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.043 | 228.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.051 | 205.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.066 | 160.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.067 | 291.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.083 | 118.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.085 | 97.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.087 | 258.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.096 | 158.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.098 | 118.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.113 | 91.5 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.123 | 226.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.127 | 183.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.138 | 129.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.144 | 205.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.167 | 258.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.197 | 114.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.202 | 194.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.202 | 277.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.209 | 118.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.213 | 97.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.224 | 226.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.238 | 274.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.243 | 258.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.255 | 355.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.257 | 205.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.264 | 277.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.267 | 183.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.285 | 258.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.287 | 205.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.300 | 161.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.339 | 355.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.348 | 323.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.348 | 355.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.357 | 226.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.358 | 114.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.365 | 205.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.393 | 355.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.393 | 323.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
407 | 122 | 122 | 0 | 0 | 0 |
122 | 407 | 122 | 0 | 0 | 0 |
122 | 122 | 407 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV108 GPa |
Bulk Modulus KV217 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR217 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH217 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta3Sb (mp-541) | 0.0000 | 0.000 | 2 |
V3Cd (mp-568564) | 0.0000 | 0.326 | 2 |
Ti3As (mp-12071) | 0.0000 | 0.165 | 2 |
Nb3Ir (mp-1458) | 0.0000 | 0.000 | 2 |
Nb3Ge (mp-1373) | 0.0000 | 0.052 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Rh_pv |
Final Energy/Atom-8.9757 eV |
Corrected Energy-71.8060 eV
-71.8060 eV = -71.8060 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)