Final Magnetic Moment0.021 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-0.774 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.077 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. |
Density6.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbS2 |
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 ClassificationTI*
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SubclassificationSEBR†
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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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 61.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 306.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 306.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 306.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 306.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 306.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 306.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 260.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 306.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 306.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 173.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 306.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 106.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 306.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 306.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 306.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 306.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 173.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 173.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 106.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 184.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 306.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 306.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 260.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 245.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 306.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 260.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 86.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 260.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 184.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 61.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 245.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 61.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 260.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 184.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 61.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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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 |
NdIr2 (mp-890) | 0.0000 | 0.000 | 2 |
Ti2Co (mp-30566) | 0.0000 | 0.741 | 2 |
NaAu2 (mp-1052) | 0.0000 | 0.000 | 2 |
NpFe2 (mp-11383) | 0.0000 | 0.128 | 2 |
TiCr2 (mp-1425) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 S |
Final Energy/Atom-3.6025 eV |
Corrected Energy-24.2686 eV
-24.2686 eV = -21.6147 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)