material

UF5

ID:

mp-1852

DOI:

10.17188/1193152


Tags: Uranium(V) fluoride - alpha

Material Details

Final Magnetic Moment
1.000 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
-3.892 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
5.15 g/cm3

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

Decomposes To
Stable
Band Gap
0.749 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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]
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.001 343.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 236.7
AlN (mp-661) <1 1 1> <1 0 0> 0.002 343.2
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.004 226.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 236.7
Si (mp-149) <1 0 0> <0 0 1> 0.005 236.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.007 94.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.007 264.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.008 249.6
C (mp-48) <1 0 0> <1 1 1> 0.008 194.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.011 156.0
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.011 258.9
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.011 170.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.012 283.5
C (mp-66) <1 1 0> <1 0 1> 0.012 340.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.013 343.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.013 280.8
Mg (mp-153) <1 0 1> <1 0 0> 0.014 343.2
AlN (mp-661) <0 0 1> <1 0 0> 0.017 93.6
Ge (mp-32) <1 1 0> <1 0 1> 0.017 283.5
GaN (mp-804) <1 0 0> <1 0 1> 0.018 170.1
CdS (mp-672) <1 1 0> <1 0 0> 0.019 249.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.019 218.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.019 124.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.020 249.6
Ag (mp-124) <1 0 0> <1 0 1> 0.020 170.1
C (mp-66) <1 0 0> <1 0 0> 0.020 156.0
Mg (mp-153) <1 1 1> <0 0 1> 0.020 236.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.021 170.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.022 142.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.022 176.5
BN (mp-984) <1 0 0> <0 0 1> 0.022 236.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 353.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.023 142.0
Mg (mp-153) <1 0 0> <1 0 1> 0.024 170.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.024 236.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.024 283.5
Ni (mp-23) <1 0 0> <1 0 1> 0.025 170.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.025 264.8
Ni (mp-23) <1 1 0> <1 0 1> 0.026 170.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.027 284.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.029 284.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.030 283.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.030 284.0
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.031 170.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.031 236.7
Al (mp-134) <1 0 0> <1 0 0> 0.032 249.6
Au (mp-81) <1 0 0> <1 0 1> 0.033 170.1
Ge (mp-32) <1 1 1> <0 0 1> 0.033 284.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.034 189.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 0 0 0 0 0
0 10 4 -1 0 0
0 4 10 1 -0 -0
0 -1 1 6 -0 0
0 0 -0 -0 5 0
0 0 -0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.2 -0.2 0 0 0
-0.2 125 -53.5 40.4 0 0
-0.2 -53.5 125 -40.4 0 0
0 40.4 -40.4 195.8 0 0
0 0 0 0 189.2 0
0 0 0 0 0 189.2
Shear Modulus GV
16 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
13.51
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: F U
Final Energy/Atom
-6.9585 eV
Corrected Energy
-41.7507 eV
-41.7507 eV = -41.7507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31657
  • 200459
  • 35287

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)