Final Magnetic Moment-7.060 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.953 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. |
Density17.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.045 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 MauguinPm3m [221] |
Hall-P 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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 170.5 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 219.2 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 121.8 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 219.2 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 194.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 267.9 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 208.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.7 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 172.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.2 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.8 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 119.3 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 267.9 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 170.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 316.6 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 275.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 89.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 361.6 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.2 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 86.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 219.2 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.8 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 194.8 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 208.8 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 268.4 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 243.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 258.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 120.5 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 121.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 241.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 258.3 |
| MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 267.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 17.2 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 24.4 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 29.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 268.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 206.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 361.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.7 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 357.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 327.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.1 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 194.8 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 97.4 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 73.1 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.4343 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.5955 | 0.057 | 4 |
| HoTh3 (mp-976588) | 0.0000 | 0.045 | 2 |
| LuTh3 (mp-973556) | 0.0000 | 0.044 | 2 |
| Fe3Pt (mp-1649) | 0.0000 | 0.039 | 2 |
| TmPd3 (mp-982) | 0.0000 | 0.000 | 2 |
| MnPt3 (mp-1180) | 0.0000 | 0.000 | 2 |
| LiCa6Ge (mp-12609) | 0.0000 | 0.184 | 3 |
| ZnCu2Ni (mp-30593) | 0.4436 | 0.002 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.4406 | 0.000 | 3 |
| GaCo2Ni (mp-1018060) | 0.1699 | 0.080 | 3 |
| CrCoPt2 (mp-570863) | 0.2277 | 0.035 | 3 |
| Na (mp-974558) | 0.0000 | 0.003 | 1 |
| U (mp-1008669) | 0.0000 | 0.379 | 1 |
| H2 (mp-634659) | 0.0000 | 0.000 | 1 |
| Sn (mp-1022725) | 0.0000 | 0.061 | 1 |
| Br (mp-998861) | 0.0000 | 0.658 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Gd Pt |
Final Energy/Atom-9.0190 eV |
Corrected Energy-36.0761 eV
-36.0761 eV = -36.0761 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)