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 OrderingNM |
Formation Energy / Atom-0.372 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. |
Density4.94 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.001 | 51.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.002 | 154.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 252.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.003 | 206.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.004 | 267.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.005 | 154.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.012 | 237.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.013 | 206.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.013 | 168.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.021 | 51.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.021 | 42.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.024 | 29.7 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.024 | 51.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.025 | 42.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.025 | 252.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.028 | 29.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.029 | 126.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.037 | 154.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.038 | 154.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.042 | 267.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.042 | 126.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.059 | 89.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.073 | 148.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.079 | 168.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.082 | 267.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.087 | 118.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.091 | 154.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.093 | 84.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.106 | 208.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.109 | 267.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.127 | 148.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.135 | 126.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.156 | 237.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.157 | 148.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.161 | 126.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.166 | 267.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.187 | 42.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.188 | 294.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.190 | 327.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.197 | 297.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.202 | 148.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.215 | 336.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.219 | 126.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.220 | 148.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.226 | 237.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.247 | 206.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.248 | 178.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.252 | 206.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.276 | 51.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.276 | 126.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
344 | 45 | 45 | 0 | 0 | 0 |
45 | 344 | 45 | 0 | 0 | 0 |
45 | 45 | 344 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 3 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.7 | 0 | 0 |
0 | 0 | 0 | 0 | 13.7 | 0 |
0 | 0 | 0 | 0 | 0 | 13.7 |
Shear Modulus GV104 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH98 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiAsS (mp-3830) | 0.1368 | 0.000 | 3 |
NiPS (mp-505820) | 0.1552 | 0.000 | 3 |
CoAsS (mp-4627) | 0.1616 | 0.001 | 3 |
AsPdSe (mp-10849) | 0.1331 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1742 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5953 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5735 | 0.203 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.5939 | 0.032 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.5827 | 0.044 | 4 |
CuAsPtS2 (mp-1078511) | 0.5326 | 0.000 | 4 |
SiAs2 (mp-21268) | 0.0051 | 0.118 | 2 |
As2Pd (mp-20465) | 0.0208 | 0.000 | 2 |
OsS2 (mp-20905) | 0.0041 | 0.000 | 2 |
As2Pt (mp-2513) | 0.0179 | 0.000 | 2 |
FeS2 (mp-226) | 0.0319 | 0.008 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7448 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7345 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv P |
Final Energy/Atom-5.9072 eV |
Corrected Energy-70.8861 eV
-70.8861 eV = -70.8861 eV (uncorrected energy)
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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)