material

IrF6

ID:

mp-560553

DOI:

10.17188/1271535


Tags: Iridium hexafluoride

Material Details

Final Magnetic Moment
12.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.839 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
4.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.766 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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 272.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 272.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 136.4
Mg (mp-153) <0 0 1> <0 0 1> 0.001 272.8
Cu (mp-30) <1 1 1> <0 0 1> 0.001 45.5
C (mp-48) <0 0 1> <0 0 1> 0.001 136.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 272.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 45.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 136.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.001 272.8
Au (mp-81) <1 1 1> <0 0 1> 0.001 90.9
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.002 150.2
BN (mp-984) <0 0 1> <0 1 0> 0.002 300.3
Mg (mp-153) <1 0 1> <0 0 1> 0.002 318.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 318.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.003 318.3
GaSe (mp-1943) <0 0 1> <0 1 1> 0.003 202.9
Ag (mp-124) <1 1 1> <0 0 1> 0.004 90.9
AlN (mp-661) <0 0 1> <0 0 1> 0.004 318.3
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.004 202.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.004 318.3
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.005 202.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.005 272.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.006 318.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.006 259.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.006 150.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 136.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 136.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 136.4
TiO2 (mp-390) <1 0 0> <0 1 0> 0.008 150.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.009 300.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 136.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.010 272.8
CdSe (mp-2691) <1 1 0> <0 0 1> 0.010 272.8
BN (mp-984) <1 1 0> <0 0 1> 0.010 136.4
GaN (mp-804) <1 0 1> <0 0 1> 0.011 318.3
ZnO (mp-2133) <0 0 1> <0 1 1> 0.011 270.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.011 136.4
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.011 150.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.011 272.8
C (mp-66) <1 1 0> <0 0 1> 0.012 90.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.012 97.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.012 219.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.012 90.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.013 272.8
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.013 202.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.013 227.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.013 272.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.014 195.2
Si (mp-149) <1 1 1> <0 1 1> 0.014 202.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
7 2 2 0 0 0
2 11 3 0 0 0
2 3 10 0 0 0
0 0 0 2 0 0
0 0 0 0 3 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
146.2 -16.9 -21.2 0 0 0
-16.9 101.2 -25.9 0 0 0
-21.2 -25.9 114.3 0 0 0
0 0 0 551.3 0 0
0 0 0 0 381.5 0
0 0 0 0 0 442
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ir F
Final Energy/Atom
-4.3236 eV
Corrected Energy
-121.0615 eV
-121.0615 eV = -121.0615 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 171654

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)