material

MoF6
ID:

mp-557259
DOI:

10.17188/1269761

Tags: Molybdenum fluoride - LT Molybdenum hexafluoride

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.663 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
2.95 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.169 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.001 142.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.001 240.1
ZnO (mp-2133) <1 1 0> <0 1 0> 0.001 211.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 336.2
AlN (mp-661) <1 1 1> <0 1 1> 0.002 142.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 288.2
Mg (mp-153) <0 0 1> <0 0 1> 0.003 336.2
Ni (mp-23) <1 1 0> <1 1 0> 0.003 105.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.004 336.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 210.3
GaN (mp-804) <0 0 1> <0 0 1> 0.006 336.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.006 192.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.007 264.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.007 272.6
Al (mp-134) <1 1 0> <1 1 0> 0.007 210.3
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.007 71.4
C (mp-66) <1 1 1> <0 1 0> 0.007 264.4
BN (mp-984) <0 0 1> <0 1 0> 0.008 264.4
BN (mp-984) <1 0 1> <0 1 0> 0.008 158.6
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.008 142.9
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.009 264.4
AlN (mp-661) <0 0 1> <1 0 0> 0.009 272.6
AlN (mp-661) <1 0 0> <0 1 0> 0.009 158.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.010 52.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.010 48.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.010 48.0
GaN (mp-804) <1 0 0> <0 0 1> 0.010 240.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.010 144.1
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.011 158.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 210.3
CdS (mp-672) <0 0 1> <0 1 0> 0.011 264.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.011 272.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.011 272.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 192.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.013 336.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.013 240.1
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.014 214.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.014 96.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.014 272.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.015 288.2
TiO2 (mp-390) <1 1 1> <0 1 1> 0.017 214.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.017 48.0
Mg (mp-153) <1 1 0> <0 1 1> 0.018 142.9
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.018 158.6
GaP (mp-2490) <1 1 1> <0 1 1> 0.018 214.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 144.1
Mg (mp-153) <1 0 0> <0 1 1> 0.019 214.3
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.019 158.6
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.020 264.4
SiC (mp-11714) <1 1 1> <0 1 1> 0.020 214.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
9 2 3 0 0 0
2 11 2 0 0 0
3 2 10 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
124.5 -15 -31.8 0 0 0
-15 99.7 -18.1 0 0 0
-31.8 -18.1 113.7 0 0 0
0 0 0 537.7 0 0
0 0 0 0 434.1 0
0 0 0 0 0 409.2
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
OsOF5 (mp-504576) 0.3526 0.000 3
Ru(OF3)2 (mp-505242) 0.6236 0.000 3
AsIF12 (mp-555340) 0.4419 0.000 3
OsOF5 (mp-555514) 0.3494 0.000 3
SbSNF6 (mp-683956) 0.7305 0.101 4
AsS(IF3)2 (mp-557628) 0.6841 0.000 4
PtF6 (mp-505319) 0.1191 0.000 2
WF6 (mp-555003) 0.0228 0.000 2
IrF6 (mp-560553) 0.0826 0.000 2
TeF6 (mp-1875) 0.0465 0.000 2
OsF6 (mp-22626) 0.0584 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv F
Final Energy/Atom
-4.9251 eV
Corrected Energy
-161.7996 eV
Uncorrected energy = -137.9036 eV Composition-based energy adjustment (-0.462 eV/atom x 24.0 atoms) = -11.0880 eV Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV Corrected energy = -161.7996 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 36219
  • 171653
  • 153
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User remarks:
  • Molybdenum fluoride - LT

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)