Final Magnetic Moment0.012 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-0.531 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. |
Density3.88 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 107.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.001 | 310.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.002 | 107.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.002 | 62.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.003 | 107.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.004 | 107.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.005 | 107.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.007 | 310.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 248.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.009 | 310.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.011 | 87.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.011 | 62.1 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.020 | 107.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.020 | 87.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.020 | 248.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.020 | 62.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.021 | 310.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.045 | 310.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.046 | 310.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.054 | 248.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.057 | 62.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.064 | 107.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.096 | 175.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.105 | 248.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.110 | 263.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.119 | 310.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.136 | 87.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.137 | 175.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.140 | 310.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.156 | 263.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.161 | 62.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.161 | 310.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.186 | 310.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.194 | 263.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.260 | 87.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.266 | 62.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.268 | 62.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.301 | 263.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.356 | 87.8 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.361 | 310.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.368 | 62.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.382 | 107.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.383 | 62.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.390 | 87.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.402 | 186.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.415 | 310.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.438 | 248.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.444 | 263.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.448 | 87.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.451 | 186.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 34 | 34 | 0 | 0 | 0 |
34 | 171 | 34 | 0 | 0 | 0 |
34 | 34 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -1 | -1 | 0 | 0 | 0 |
-1 | 6.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.9 | 0 |
0 | 0 | 0 | 0 | 0 | 17.9 |
Shear Modulus GV61 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
ErCo2 (mp-1071209) | 0.0000 | 0.000 | 2 |
YCu2 (mp-1077241) | 0.0000 | 0.106 | 2 |
TbNi2 (mp-276) | 0.0000 | 0.000 | 2 |
ScNi2 (mp-850) | 0.0000 | 0.000 | 2 |
GdMn2 (mp-1076939) | 0.0000 | 0.218 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al |
Final Energy/Atom-5.1839 eV |
Corrected Energy-31.1032 eV
-31.1032 eV = -31.1032 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)