material
MoF6
ID:
mp-648545
DOI:
10.17188/1280827
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 OrderingNon-magnetic |
Formation Energy / Atom-2.659 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoF6 |
Band Gap4.163 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
X-Ray Absorption Spectra
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.
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 211.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 234.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.7 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 234.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 262.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 272.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 234.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 281.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 262.6 |
| LiF (mp-1138) | <1 0 0> | <0 1 1> | 281.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 262.6 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.7 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 262.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 229.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 281.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 93.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 328.7 |
| GaSe (mp-1943) | <1 0 0> | <1 0 1> | 204.5 |
| GaSe (mp-1943) | <1 0 1> | <0 1 0> | 210.1 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 157.5 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 157.5 |
| Al (mp-134) | <1 0 0> | <0 1 1> | 281.8 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 209.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 234.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 262.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 281.7 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 262.6 |
| SiC (mp-7631) | <1 1 0> | <0 1 0> | 157.5 |
| SiC (mp-7631) | <1 1 1> | <0 1 0> | 157.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.0 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 93.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 328.7 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 234.8 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 234.8 |
| C (mp-66) | <1 0 0> | <0 0 1> | 187.8 |
| C (mp-66) | <1 1 0> | <0 1 0> | 315.1 |
| C (mp-66) | <1 1 1> | <0 1 0> | 262.6 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 272.4 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 328.7 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 187.8 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 328.7 |
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 |
|---|---|---|---|
| SF6 (mp-975) | 0.5076 | 0.002 | 2 |
| SF6 (mp-8652) | 0.6918 | 0.003 | 2 |
| SF6 (mp-642824) | 0.6078 | 0.007 | 2 |
| TeF6 (mp-1875) | 0.6904 | 0.001 | 2 |
| WCl6 (mp-23178) | 0.4265 | 0.000 | 2 |
| K2TiF6 (mp-3970) | 0.4765 | 0.000 | 3 |
| Cs2HfF6 (mp-13948) | 0.4781 | 0.000 | 3 |
| Cs2SnF6 (mp-7297) | 0.4528 | 0.000 | 3 |
| Cs2IrF6 (mp-572797) | 0.4730 | 0.000 | 3 |
| Cs2ZrF6 (mp-7903) | 0.4786 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv F |
Final Energy/Atom-4.9241 eV |
Corrected Energy-151.9989 eV
-151.9989 eV = -137.8749 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 36219
Submitted by
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)