material

UCl6

ID:

mp-23250

DOI:

10.17188/1199363

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
  3. Large change in b lattice parameter during relaxation.

Tags: Uranium(VI) chloride

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
-2.006 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
2.86 g/cm3

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

Decomposes To
Stable
Band Gap
1.594 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 121.6
GaN (mp-804) <1 0 1> <1 0 0> 0.000 76.6
Cu (mp-30) <1 1 1> <1 1 1> 0.001 180.0
C (mp-48) <1 1 1> <1 0 0> 0.001 306.5
Au (mp-81) <1 1 1> <0 0 1> 0.001 121.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.001 132.7
Mg (mp-153) <1 0 1> <1 0 0> 0.004 76.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.004 306.5
Ag (mp-124) <1 1 1> <0 0 1> 0.004 121.6
BN (mp-984) <1 1 1> <1 0 0> 0.004 306.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.004 143.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.004 229.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.005 143.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.005 132.7
InP (mp-20351) <1 0 0> <1 0 1> 0.005 143.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.005 76.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.006 143.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 306.5
C (mp-48) <1 1 0> <1 0 0> 0.006 306.5
AlN (mp-661) <1 0 1> <1 0 0> 0.006 306.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.007 306.5
GaSe (mp-1943) <1 1 0> <1 0 0> 0.008 229.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.008 229.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.009 229.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.009 153.3
GaSe (mp-1943) <1 1 1> <1 0 0> 0.009 229.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.009 243.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.010 306.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.010 306.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.010 306.5
Al (mp-134) <1 0 0> <0 0 1> 0.010 243.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.011 306.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.012 229.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.013 132.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.013 229.9
BN (mp-984) <1 0 1> <1 0 0> 0.014 306.5
BN (mp-984) <1 1 0> <1 0 0> 0.014 306.5
Mg (mp-153) <1 0 0> <1 1 0> 0.014 132.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.015 132.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.016 265.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.016 306.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.016 306.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.019 229.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.024 229.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.024 306.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.024 76.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.024 76.6
BN (mp-984) <0 0 1> <1 0 0> 0.025 76.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.025 132.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.025 229.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 -0 -0 0
1 2 0 0 0 0
0 0 1 0 0 0
-0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
711.5 -386.3 -106.6 497.4 0 0
-386.3 711.5 -106.6 -497.4 0 0
-106.6 -106.6 837.8 0 0 0
497.4 -497.4 0 4899.5 0 0
0 0 0 0 4899.5 994.9
0 0 0 0 994.9 2195.6
Shear Modulus GV
0 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
1.98
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Cl U
Final Energy/Atom
-4.6943 eV
Corrected Energy
-98.5799 eV
-98.5799 eV = -98.5799 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2097
  • 2098
  • 31625

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)