Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.289 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. |
Density6.98 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.000 | 310.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.000 | 172.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.002 | 172.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.002 | 275.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.004 | 310.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.006 | 238.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.006 | 238.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.008 | 146.2 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.011 | 179.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.011 | 238.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.012 | 310.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.013 | 137.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.013 | 48.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.013 | 310.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.013 | 34.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.013 | 310.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.014 | 172.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.015 | 59.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.022 | 275.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.022 | 59.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.030 | 275.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.033 | 238.8 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.038 | 241.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.040 | 137.9 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.042 | 238.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.047 | 179.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.049 | 292.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.058 | 241.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.058 | 48.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.061 | 34.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.069 | 275.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.071 | 275.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.080 | 146.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.081 | 146.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.087 | 341.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.087 | 310.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.088 | 146.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.091 | 292.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.092 | 275.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.101 | 275.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.102 | 206.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.104 | 238.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.105 | 298.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.109 | 275.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.116 | 172.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.117 | 310.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.127 | 172.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.131 | 310.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.134 | 310.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.134 | 341.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 56 | 56 | 0 | 0 | 0 |
56 | 192 | 56 | 0 | 0 | 0 |
56 | 56 | 192 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 6 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.5 | 0 |
0 | 0 | 0 | 0 | 0 | 21.5 |
Shear Modulus GV55 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Si3NiO8 (mp-767953) | 0.5538 | 0.082 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5467 | 0.048 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.5546 | 0.028 | 4 |
Li2V3TeO8 (mp-771550) | 0.5528 | 0.046 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.5422 | 0.040 | 4 |
OsSe2 (mp-2480) | 0.1392 | 0.000 | 2 |
RhSe2 (mp-983) | 0.1422 | 0.000 | 2 |
NiAs2 (mp-21873) | 0.1362 | 0.014 | 2 |
Sb2Au (mp-738) | 0.1363 | 0.000 | 2 |
NiSe2 (mp-20901) | 0.1365 | 0.000 | 2 |
CoAsS (mp-16363) | 0.1064 | 0.003 | 3 |
CoAsS (mp-4627) | 0.1341 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.0718 | 0.000 | 3 |
SbTePd (mp-10850) | 0.0965 | 0.000 | 3 |
NiAsS (mp-3830) | 0.1347 | 0.000 | 3 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.7293 | 0.066 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.7033 | 0.067 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7200 | 0.062 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points11 |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv As Se |
Final Energy/Atom-4.9310 eV |
Corrected Energy-59.1717 eV
-59.1717 eV = -59.1717 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)