material

OsF6

ID:

mp-22626

DOI:

10.17188/1198834


Tags: Osmium hexafluoride Osmium(VI) fluoride

Material Details

Final Magnetic Moment
8.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.094 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
4.50 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Mg (mp-153) <1 0 1> <0 0 1> 0.000 321.6
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.001 204.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 137.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 45.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 275.7
C (mp-48) <0 0 1> <0 0 1> 0.002 137.8
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.002 204.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.002 151.4
GaN (mp-804) <0 0 1> <0 0 1> 0.002 275.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 137.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 275.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 275.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.004 261.2
GaN (mp-804) <1 0 1> <0 0 1> 0.004 321.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.005 275.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 275.7
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.006 151.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.007 261.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.007 229.7
Mg (mp-153) <0 0 1> <0 0 1> 0.007 275.7
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.007 151.4
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.007 204.8
Si (mp-149) <1 1 1> <0 1 1> 0.008 204.8
Cu (mp-30) <1 1 1> <0 0 1> 0.008 45.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.008 275.7
Au (mp-81) <1 1 1> <0 0 1> 0.011 91.9
C (mp-48) <1 0 0> <0 1 0> 0.011 151.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.011 321.6
Ni (mp-23) <1 1 1> <0 1 0> 0.012 252.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.012 321.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.013 174.1
GaSe (mp-1943) <0 0 1> <0 1 1> 0.013 204.8
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.014 136.5
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.014 302.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.014 321.6
Cu (mp-30) <1 1 0> <0 0 1> 0.015 91.9
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.015 136.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.016 91.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.016 275.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.016 91.9
GaN (mp-804) <1 1 0> <0 1 0> 0.016 201.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.018 275.7
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.018 252.4
Ag (mp-124) <1 1 1> <0 0 1> 0.018 91.9
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.019 196.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.019 275.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.019 45.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.019 321.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.019 275.7
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.021 273.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 3 3 0 0 0
3 12 2 0 0 0
3 2 14 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
103.9 -20.2 -18.6 0 0 0
-20.2 93.6 -10.5 0 0 0
-18.6 -10.5 76.4 0 0 0
0 0 0 426.5 0 0
0 0 0 0 417.2 0
0 0 0 0 0 383.6
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: F Os_pv
Final Energy/Atom
-4.9138 eV
Corrected Energy
-137.5873 eV
-137.5873 eV = -137.5873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 171657
  • 81855

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)