Final Magnetic Moment0.002 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-0.464 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.629 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. |
Density6.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoS2 |
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
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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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 303.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 257.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 303.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 303.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 303.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 171.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 257.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 303.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 303.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 171.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 242.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 257.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 303.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 242.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 303.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 303.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 257.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 257.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 181.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 303.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 60.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 85.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 85.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 181.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 60.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 303.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 181.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 105.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 85.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 60.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 303.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 60.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 85.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 303.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 303.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 171.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 303.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 303.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 257.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 85.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 303.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 257.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 303.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-30 | 108 | 108 | 0 | 0 | 0 |
108 | -30 | 108 | 0 | 0 | 0 |
108 | 108 | -30 | 0 | 0 | 0 |
0 | 0 | 0 | -215 | 0 | 0 |
0 | 0 | 0 | 0 | -215 | 0 |
0 | 0 | 0 | 0 | 0 | -215 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-3.1 | 4.2 | 4.2 | 0 | 0 | 0 |
4.2 | -3.1 | 4.2 | 0 | 0 | 0 |
4.2 | 4.2 | -3.1 | 0 | 0 | 0 |
0 | 0 | 0 | -4.7 | 0 | 0 |
0 | 0 | 0 | 0 | -4.7 | 0 |
0 | 0 | 0 | 0 | 0 | -4.7 |
Shear Modulus GV-156 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR-116 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH-136 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy1.74 |
Poisson's Ratio4.61 |
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 |
PrCo2 (mp-2085) | 0.0000 | 0.073 | 2 |
ZrMo2 (mp-2049) | 0.0000 | 0.000 | 2 |
YbFe2 (mp-1665) | 0.0000 | 0.095 | 2 |
NdRh2 (mp-2290) | 0.0000 | 0.000 | 2 |
UMn2 (mp-339) | 0.0000 | 0.069 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 S |
Final Energy/Atom-4.3068 eV |
Corrected Energy-28.4949 eV
-28.4949 eV = -25.8410 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)