material

UF6

ID:

mp-2275

DOI:

10.17188/1198946


Tags: Uranium(VI) fluoride

Material Details

Final Magnetic Moment
0.000 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
-3.710 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
4.62 g/cm3

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

Decomposes To
Stable
Band Gap
2.793 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 ↑ ↓

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]
SiC (mp-7631) <1 1 1> <0 1 0> 0.000 164.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 49.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 49.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 149.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 298.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 298.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 99.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 99.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.002 347.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.002 248.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.002 94.3
SiC (mp-11714) <1 1 0> <0 1 0> 0.003 54.7
C (mp-48) <0 0 1> <0 0 1> 0.003 99.3
SiC (mp-7631) <1 1 0> <0 1 0> 0.003 164.2
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.003 282.9
SiC (mp-11714) <1 1 1> <0 1 1> 0.003 221.7
C (mp-66) <1 1 0> <1 1 0> 0.003 109.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 239.6
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.004 273.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.004 188.6
Cu (mp-30) <1 1 1> <0 1 0> 0.005 273.7
Ag (mp-124) <1 1 0> <1 1 0> 0.005 218.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.006 248.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.007 218.1
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.007 328.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.007 347.7
NaCl (mp-22862) <1 1 1> <0 1 1> 0.008 221.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.009 282.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 149.0
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.009 248.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.009 347.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.010 248.3
Au (mp-81) <1 1 0> <1 1 0> 0.010 218.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.010 347.7
C (mp-48) <1 1 0> <0 1 0> 0.011 164.2
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.012 164.2
AlN (mp-661) <0 0 1> <0 1 1> 0.012 221.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.013 49.7
AlN (mp-661) <1 0 1> <1 0 1> 0.013 106.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.013 328.4
AlN (mp-661) <1 1 0> <0 1 0> 0.014 54.7
BN (mp-984) <1 0 1> <0 1 0> 0.015 164.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.015 282.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 49.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.016 149.0
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.017 147.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.018 54.7
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.018 219.0
Si (mp-149) <1 0 0> <0 1 1> 0.018 147.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.018 149.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 2 2 0 0 0
2 10 2 0 0 0
2 2 10 0 0 0
0 0 0 2 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
114.3 -20.6 -20.7 0 0 0
-20.6 112.6 -22.1 0 0 0
-20.7 -22.1 114.1 0 0 0
0 0 0 445.5 0 0
0 0 0 0 391.9 0
0 0 0 0 0 383.2
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
0.22
Poisson's Ratio
0.24

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
IrF6 (mp-560553) 0.2331 0.000 2
OsF6 (mp-22626) 0.2357 0.000 2
PtF6 (mp-505319) 0.1748 0.000 2
MoF6 (mp-557259) 0.3133 0.000 2
WF6 (mp-555003) 0.3089 0.000 2
OsOF5 (mp-504576) 0.5008 0.000 3
OsOF5 (mp-555514) 0.4424 0.002 3
Tl6SCl4 (mp-28242) 0.7041 0.011 3
K2SnCl6 (mp-571453) 0.6863 0.000 3
LiAgF6 (mp-867677) 0.7356 0.000 3
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
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: F U
Final Energy/Atom
-6.5408 eV
Corrected Energy
-183.1418 eV
-183.1418 eV = -183.1418 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9000
  • 322
  • 2499
  • 36218

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)