Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.587 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.587 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo + K |
Band Gap0.017 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 283.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.7 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.1 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 283.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 283.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 163.4 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 283.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 163.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 283.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.1 |
| GaSe (mp-1943) | <0 0 1> | <1 1 1> | 163.4 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 188.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 283.1 |
| NaCl (mp-22862) | <1 1 0> | <1 1 0> | 133.4 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 283.1 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 283.1 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 188.7 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 188.7 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 188.7 |
| C (mp-48) | <0 0 1> | <1 1 1> | 163.4 |
| NaCl (mp-22862) | <1 1 1> | <1 1 1> | 163.4 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 188.7 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 133.4 |
| Ge (mp-32) | <1 1 1> | <1 0 0> | 283.1 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 94.4 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 188.7 |
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 |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
| TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
| LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
| MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
| V3Os (mp-866121) | 0.0000 | 0.000 | 2 |
| Li3Pu (mp-977299) | 0.0000 | 0.429 | 2 |
| Rb3Pr (mp-974828) | 0.0000 | 0.587 | 2 |
| EuCd3 (mp-864634) | 0.0000 | 0.001 | 2 |
| Tl3Si (mp-972082) | 0.0000 | 0.350 | 2 |
| HoMgHg2 (mp-977369) | 0.0000 | 0.000 | 3 |
| HoCdAu2 (mp-977415) | 0.0000 | 0.000 | 3 |
| LiSc2Ir (mp-861616) | 0.0000 | 0.000 | 3 |
| YDyCu2 (mp-979946) | 0.0000 | 0.000 | 3 |
| Li2CaGe (mp-865986) | 0.0000 | 0.001 | 3 |
| Be (mp-20) | 0.0000 | 0.083 | 1 |
| Nb (mp-75) | 0.0000 | 0.000 | 1 |
| Bi (mp-568610) | 0.0000 | 0.137 | 1 |
| Br (mp-673171) | 0.0000 | 0.616 | 1 |
| I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ho_3 |
Final Energy/Atom-1.3827 eV |
Corrected Energy-5.5308 eV
-5.5308 eV = -5.5308 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)