material
TiMnH12(OF)6
ID:
mp-505405
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 OrderingAFM |
Formation Energy / Atom-2.037 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. |
Density1.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.973 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
Band Structure and Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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> | 254.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 262.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.9 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 131.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 84.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.8 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 262.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 254.8 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.9 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 254.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 254.8 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 169.9 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 173.5 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 84.9 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 254.8 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 254.8 |
| SiC (mp-11714) | <1 1 0> | <1 0 1> | 262.7 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 254.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 173.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 173.5 |
| C (mp-66) | <1 1 0> | <0 0 1> | 254.8 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 173.5 |
| CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 173.5 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 262.7 |
| TiO2 (mp-390) | <1 0 0> | <1 0 1> | 262.7 |
| TiO2 (mp-390) | <1 1 0> | <1 0 1> | 262.7 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.9 |
| ZnO (mp-2133) | <1 0 0> | <1 0 1> | 262.7 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 254.8 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 169.9 |
| Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 254.8 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 131.3 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 254.8 |
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 |
|---|---|---|---|
| TeH5O6 (mp-706625) | 0.6576 | 0.106 | 3 |
| H5IO6 (mp-27773) | 0.5172 | 0.016 | 3 |
| H5IO6 (mp-625174) | 0.5607 | 0.022 | 3 |
| H5IO6 (mp-625890) | 0.5954 | 0.046 | 3 |
| Te(HO)6 (mp-30981) | 0.7365 | 0.000 | 3 |
| MnH6(OF)3 (mp-743569) | 0.4587 | 0.000 | 4 |
| NiH8(IO5)2 (mp-540626) | 0.4728 | 0.010 | 4 |
| CoH8(IO5)2 (mp-25486) | 0.4846 | 0.052 | 4 |
| MgH8(IO5)2 (mp-24566) | 0.4703 | 0.011 | 4 |
| NiH8(IO5)2 (mp-633207) | 0.4859 | 0.010 | 4 |
| TiZnH12(OF)6 (mp-685281) | 0.1569 | 0.000 | 5 |
| ZnSiH12(OF)6 (mp-40134) | 0.1794 | 0.000 | 5 |
| SiNiH12(OF)6 (mp-40144) | 0.2098 | 0.000 | 5 |
| CoSiH12(OF)6 (mp-25485) | 0.2069 | 0.026 | 5 |
| CoSnH12(OF)6 (mp-505208) | 0.2254 | 0.019 | 5 |
| SiH10C2N4(OF3)2 (mp-722686) | 0.7033 | 0.025 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv H O F |
Final Energy/Atom-5.4315 eV |
Corrected Energy-588.4577 eV
-588.4577 eV = -564.8794 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 202786
Submitted by
User remarks:
- Manganese hexafluorotitanate hexahydrate
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)