Final Magnetic Moment0.013 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-0.496 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.564 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2S3 + S |
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†
|
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.
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 306.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 306.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 306.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 306.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 306.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 306.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 183.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 106.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 306.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 306.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 173.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 306.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 183.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 306.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 306.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 173.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 306.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 260.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 245.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 306.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 260.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 173.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 106.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 260.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 86.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 183.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 183.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 260.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 306.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 260.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 183.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 306.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 183.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 306.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 61.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 245.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-23 | 69 | 69 | 0 | 0 | 0 |
69 | -23 | 69 | 0 | 0 | 0 |
69 | 69 | -23 | 0 | 0 | 0 |
0 | 0 | 0 | -39 | 0 | 0 |
0 | 0 | 0 | 0 | -39 | 0 |
0 | 0 | 0 | 0 | 0 | -39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.4 | 6.5 | 6.5 | 0 | 0 | 0 |
6.5 | -4.4 | 6.5 | 0 | 0 | 0 |
6.5 | 6.5 | -4.4 | 0 | 0 | 0 |
0 | 0 | 0 | -25.5 | 0 | 0 |
0 | 0 | 0 | 0 | -25.5 | 0 |
0 | 0 | 0 | 0 | 0 | -25.5 |
Shear Modulus GV-42 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR-42 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH-42 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio1.35 |
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 |
PrIr2 (mp-946) | 0.0000 | 0.000 | 2 |
EuIr2 (mp-995) | 0.0000 | 1.051 | 2 |
SmFe2 (mp-1729) | 0.0000 | 0.022 | 2 |
ThAl2 (mp-16720) | 0.0000 | 0.035 | 2 |
HfFe2 (mp-333) | 0.0000 | 0.055 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv S |
Final Energy/Atom-4.9670 eV |
Corrected Energy-32.4561 eV
-32.4561 eV = -29.8023 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)