material
CsMnF4
ID:
mp-554411
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.962 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.250 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2MnF6 + MnF2 |
Band Gap1.945 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 MauguinP4/n [85] |
HallP 4ab 1ab |
Point Group4/m |
Crystal Systemtetragonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 329.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.0 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 329.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.9 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 298.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 329.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 316.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 263.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 149.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 223.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 316.1 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 298.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 263.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 223.5 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 298.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 298.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 329.9 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 223.5 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 105.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 158.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 168.9 |
| Te2W (mp-22693) | <1 0 0> | <1 1 0> | 298.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.7 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 316.1 |
| GaSe (mp-1943) | <1 0 0> | <1 1 1> | 199.0 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 298.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 263.4 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 197.9 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 263.4 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 298.0 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 298.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 66.0 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 298.0 |
| Al (mp-134) | <1 1 1> | <1 1 0> | 223.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 263.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 210.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 105.4 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsMnF4 (mp-616604) | 0.3999 | 0.198 | 3 |
| CsTiF4 (mp-504701) | 0.4821 | 0.000 | 3 |
| RbFeF4 (mp-619475) | 0.5460 | 0.008 | 3 |
| CsFeF4 (mp-554225) | 0.4803 | 0.000 | 3 |
| CsFeF4 (mp-605026) | 0.4885 | 0.000 | 3 |
| Cs2Pd(IBr2)2 (mp-23099) | 0.7230 | 0.002 | 4 |
| BiF5 (mvc-15798) | 0.7247 | 0.010 | 2 |
| SbF5 (mvc-14697) | 0.7467 | 0.004 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Cs_sv Mn_pv F |
Final Energy/Atom-5.0417 eV |
Corrected Energy-127.7239 eV
-127.7239 eV = -121.0005 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 72396
Submitted by
User remarks:
- Cesium phyllo-tetrafluoromanganate(III)
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)