Final Magnetic Moment24.000 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-3.568 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaF2 + FeF2 + Ba3Al2F12 |
Band Gap3.851 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 MauguinP32 [145] |
HallP 32 |
Point Group3 |
Crystal Systemtrigonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 336.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 192.5 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 336.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 240.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 336.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 144.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 336.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 240.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 336.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.6 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 240.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 192.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.7 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 240.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 144.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 336.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 336.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 192.5 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 192.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 336.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 195.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 189.3 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.6 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 240.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 336.9 |
| C (mp-66) | <1 0 0> | <1 0 0> | 218.6 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 48.1 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 192.5 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 109.3 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 240.6 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 192.5 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 192.5 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 288.7 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 109.3 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 218.6 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 144.4 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 336.9 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 192.5 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 109.3 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 336.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 336.9 |
| LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 109.3 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 144.4 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 192.5 |
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 |
|---|---|---|---|
| Ba2AlV2F11 (mvc-9685) | 0.2145 | 0.046 | 4 |
| Ba2AlCo2F11 (mvc-9686) | 0.4680 | 0.027 | 4 |
| Ba2AlNi2F11 (mvc-9684) | 0.4297 | 0.036 | 4 |
| Ba2Mn2AlF11 (mvc-9693) | 0.4455 | 0.036 | 4 |
| Ba2YV2F11 (mvc-9841) | 0.4539 | 0.081 | 4 |
| V2F7 (mp-765242) | 0.6847 | 0.089 | 2 |
| Mn2F7 (mp-765941) | 0.6910 | 0.065 | 2 |
| Na2S5 (mp-28127) | 0.7046 | 0.000 | 2 |
| TeI4 (mp-567269) | 0.7128 | 0.003 | 2 |
| TeI4 (mp-651155) | 0.7092 | 0.003 | 2 |
| Ba2Cr2F11 (mvc-9876) | 0.5230 | 0.140 | 3 |
| BaYCl5 (mp-768965) | 0.4862 | 0.058 | 3 |
| Te3MoCl16 (mp-541868) | 0.5380 | 0.003 | 3 |
| Sr2YI7 (mp-771830) | 0.5157 | 0.065 | 3 |
| RhPb2F7 (mp-14276) | 0.4579 | 0.000 | 3 |
| Ba2CaCuSn2F14 (mvc-2039) | 0.6952 | 0.132 | 5 |
| Ba2MgCuSn2F14 (mvc-2080) | 0.7227 | 0.166 | 5 |
| Cs2CrH2Cl5O (mp-633688) | 0.7379 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ba_sv Al Fe_pv F |
Final Energy/Atom-5.7352 eV |
Corrected Energy-291.6899 eV
-291.6899 eV = -275.2919 eV (uncorrected energy) - 16.3980 eV (MP Advanced 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)