Final Magnetic Moment6.973 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.896 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. |
Density9.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.006 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 204.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 286.7 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 173.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.8 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 212.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.9 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 286.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 204.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 283.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.0 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.9 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 327.6 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 327.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.9 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 231.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 204.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 204.8 |
| TePb (mp-19717) | <1 1 1> | <1 1 1> | 70.9 |
| Te2W (mp-22693) | <1 0 0> | <1 1 0> | 289.6 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 204.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 327.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.0 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 283.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 283.8 |
| Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 283.8 |
| Ag (mp-124) | <1 1 1> | <1 1 1> | 212.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 204.8 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 70.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 286.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 231.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 173.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 286.7 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 81.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.9 |
| MgO (mp-1265) | <1 1 1> | <1 1 1> | 212.8 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 231.7 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.8 |
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 |
|---|---|---|---|
| LiNi2O2F (mp-765536) | 0.2227 | 0.053 | 4 |
| LiNi6O6F (mp-765554) | 0.2408 | 0.060 | 4 |
| LiNi4O4F (mp-765814) | 0.2424 | 0.066 | 4 |
| LiNi5O5F (mp-765891) | 0.2418 | 0.062 | 4 |
| Li2FeCuO4 (mp-773460) | 0.2413 | 0.045 | 4 |
| VO (mp-19184) | 0.0000 | 0.153 | 2 |
| CrO (mp-19091) | 0.0000 | 0.335 | 2 |
| NdO (mp-754545) | 0.0000 | 0.085 | 2 |
| FeO (mp-18905) | 0.0000 | 0.414 | 2 |
| NiO (mp-19009) | 0.0000 | 0.041 | 2 |
| U2AsSe (mp-685138) | 0.0491 | 0.019 | 3 |
| U2PS (mp-37297) | 0.0001 | 0.000 | 3 |
| LiNdSe2 (mp-37605) | 0.0002 | 0.007 | 3 |
| ZrUN2 (mp-35739) | 0.0368 | 0.000 | 3 |
| LiCo7O8 (mp-38489) | 0.0561 | 0.077 | 3 |
| Bi (mp-567597) | 0.1732 | 0.045 | 1 |
| Sc (mp-1008681) | 0.1732 | 0.716 | 1 |
| S (mp-10869) | 0.1730 | 0.622 | 1 |
| C (mp-998866) | 0.1732 | 2.757 | 1 |
| Hg (mp-982872) | 0.1677 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points256 |
U Values-- |
PseudopotentialsVASP PAW: Gd Bi |
Final Energy/Atom-9.8872 eV |
Corrected Energy-19.7744 eV
-19.7744 eV = -19.7744 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)