material
Mn3F10
ID:
mp-765801
DOI:
10.17188/1296303
Final Magnetic Moment22.000 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-2.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 + MnF4 |
Band Gap0.037 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 336.9 |
| AlN (mp-661) | <1 0 0> | <0 1 -1> | 236.1 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 195.2 |
| AlN (mp-661) | <1 1 1> | <1 -1 -1> | 283.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 295.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 115.5 |
| GaN (mp-804) | <0 0 1> | <1 -1 -1> | 188.8 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 118.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 208.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 292.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 336.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.4 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 265.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 288.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 165.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 165.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 283.1 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 115.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 256.1 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 230.9 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 292.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 96.3 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 256.1 |
| LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 283.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 1> | 256.1 |
| TePb (mp-19717) | <1 0 0> | <0 1 -1> | 177.1 |
| Ag (mp-124) | <1 0 0> | <0 1 -1> | 177.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 230.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 283.1 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 288.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 240.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 288.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 208.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 336.9 |
| BN (mp-984) | <1 1 0> | <0 1 -1> | 295.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 192.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 230.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.7 |
| Al (mp-134) | <1 1 0> | <1 1 1> | 256.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 283.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 -1 -1> | 283.1 |
| CdTe (mp-406) | <1 0 0> | <0 1 -1> | 177.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 336.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 85.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 230.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 288.8 |
| SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.1 |
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 |
|---|---|---|---|
| Ta2Bi4Br7O2 (mp-554564) | 0.6177 | 0.000 | 4 |
| Ba3Al2Cu2F16 (mp-556036) | 0.5853 | 0.001 | 4 |
| Re2Te4Cl22O (mp-653823) | 0.5961 | 0.059 | 4 |
| Ba2ZnFe2F14 (mvc-15137) | 0.6855 | 0.002 | 4 |
| Rb2Nb3Cl7O5 (mp-558393) | 0.6802 | 0.000 | 4 |
| AlF3 (mp-635425) | 0.5994 | 0.356 | 2 |
| V2F7 (mp-765242) | 0.7145 | 0.089 | 2 |
| Mn2F7 (mp-765269) | 0.5919 | 0.061 | 2 |
| TeI4 (mp-651155) | 0.6820 | 0.003 | 2 |
| TeI4 (mp-570884) | 0.6410 | 0.000 | 2 |
| Ba3Y2Cl12 (mp-768957) | 0.5692 | 0.067 | 3 |
| La14Mn15O48 (mp-705798) | 0.5788 | 0.029 | 3 |
| La3Mn3O10 (mp-761423) | 0.5691 | 0.027 | 3 |
| NbTeCl9 (mp-669348) | 0.5878 | 0.003 | 3 |
| La5Mn5O18 (mp-690531) | 0.5301 | 0.068 | 3 |
| K2MnH2OF5 (mp-743731) | 0.7191 | 0.000 | 5 |
| KMnH4Cl3O2 (mp-743617) | 0.7304 | 0.000 | 5 |
| Sb3As2S14(IF8)3 (mp-554195) | 0.6982 | 0.000 | 5 |
| Rb2MnH2OF5 (mp-25565) | 0.7375 | 0.000 | 5 |
| Te3W2Se4(Cl4O)2 (mp-566902) | 0.6637 | 0.052 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv F |
Final Energy/Atom-5.3799 eV |
Corrected Energy-149.9615 eV
-149.9615 eV = -139.8764 eV (uncorrected energy) - 10.0851 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)