material

UF6

ID:

mp-2275

DOI:

10.17188/1198946


Tags: Uranium(VI) fluoride High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-3.709 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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
OsOF5 (mp-504576) 0.3621 0.000 3
AsIF12 (mp-555340) 0.4514 0.000 3
OsOF5 (mp-555514) 0.3605 0.002 3
Rh(OF3)2 (mp-19790) 0.6039 0.000 3
Au(OF3)2 (mp-1079378) 0.4764 0.013 3
SbSNF6 (mp-683956) 0.6960 0.096 4
Na2H6PtO6 (mp-632760) 0.7473 0.000 4
Na2Hf(HO)6 (mp-643896) 0.7104 0.018 4
AsS(IF3)2 (mp-557628) 0.6388 0.000 4
PtF6 (mp-505319) 0.0749 0.000 2
MoF6 (mp-557259) 0.1468 0.000 2
IrF6 (mp-560553) 0.1245 0.000 2
OsF6 (mp-22626) 0.1462 0.000 2
ReCl6 (mp-1078114) 0.1361 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
Energy Cutoff
520 eV
# of K-points
None
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
  • 36218
  • 322
  • 4028
  • 9000
  • 2499
Submitted by
User remarks:
  • Uranium(VI) fluoride
  • High pressure experimental phase

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)