Final Magnetic Moment8.000 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-2.955 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2MnF5 + NaF |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 316.8 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 316.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 316.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 35.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 316.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 176.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 246.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 281.6 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 281.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 176.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 105.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 246.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 199.2 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 199.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.8 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.2 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 316.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 316.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 316.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 211.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 316.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.2 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 246.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 199.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 140.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 316.8 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 246.4 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 105.6 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 316.8 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 176.0 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 35.2 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 176.0 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 246.4 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 140.8 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 246.4 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 246.4 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 246.4 |
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 |
|---|---|---|---|
| Cs2NaVF6 (mp-687094) | 0.1635 | 0.000 | 4 |
| Rb2LiGaF6 (mp-14638) | 0.1641 | 0.000 | 4 |
| Cs2NaCrF6 (mp-557047) | 0.1768 | 0.000 | 4 |
| Cs2NaFeF6 (mp-620924) | 0.1391 | 0.000 | 4 |
| Cs2NaTiF6 (mp-15634) | 0.1735 | 0.006 | 4 |
| Na3IO (mp-769398) | 0.4205 | 0.003 | 3 |
| BaTcO3 (mp-555174) | 0.4177 | 0.000 | 3 |
| K4I2O9 (mp-27764) | 0.4154 | 0.000 | 3 |
| RbMgF3 (mp-541813) | 0.4142 | 0.000 | 3 |
| CsMnF3 (mp-558702) | 0.4237 | 0.000 | 3 |
| Cs4KLiFe2F12 (mp-561000) | 0.4526 | 0.000 | 5 |
| Cs4KLiGa2F12 (mp-15079) | 0.4507 | 0.000 | 5 |
| Ba3La3Mn2(WO6)3 (mp-705482) | 0.7194 | 0.112 | 5 |
| Ba3La3Ti4NbO18 (mp-677222) | 0.6942 | 0.067 | 5 |
| Ba3CaZrWO9 (mp-736122) | 0.7225 | 0.168 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Cs_sv Na_pv Mn_pv F |
Final Energy/Atom-4.8572 eV |
Corrected Energy-100.5064 eV
-100.5064 eV = -97.1447 eV (uncorrected energy) - 3.3617 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)