material

UO3

ID:

mp-375

DOI:

10.17188/1207372


Tags: Uranium(VI) oxide Uranium(VI) oxide - II

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
-3.630 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
6.57 g/cm3

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

Decomposes To
Stable
Band Gap
1.635 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 210.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 120.2
Ag (mp-124) <1 1 1> <1 1 1> 0.004 30.0
Ag (mp-124) <1 1 0> <1 1 0> 0.004 24.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 86.7
Ag (mp-124) <1 0 0> <1 0 0> 0.005 17.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 210.3
Au (mp-81) <1 1 1> <1 1 1> 0.009 30.0
Au (mp-81) <1 1 0> <1 1 0> 0.009 24.5
Au (mp-81) <1 0 0> <1 0 0> 0.012 17.3
Cu (mp-30) <1 1 1> <1 1 1> 0.025 90.1
C (mp-48) <1 0 1> <1 1 0> 0.026 318.9
Cu (mp-30) <1 1 0> <1 1 0> 0.027 73.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.038 156.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.039 86.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.041 220.8
Mg (mp-153) <1 0 1> <1 0 0> 0.042 208.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.050 156.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.060 156.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.061 220.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.061 98.1
Al (mp-134) <1 1 1> <1 0 0> 0.075 312.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.078 220.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.079 138.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.081 225.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.085 225.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.087 86.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.095 156.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.096 220.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.100 210.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.114 121.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.116 220.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.128 220.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.131 156.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.135 312.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.137 220.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.142 156.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.152 220.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.155 220.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.157 156.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.163 120.2
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.168 196.2
BN (mp-984) <0 0 1> <1 1 1> 0.170 210.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.187 90.1
Si (mp-149) <1 1 1> <1 1 1> 0.195 210.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.201 69.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.207 210.3
AlN (mp-661) <1 0 0> <1 1 0> 0.210 220.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.212 86.7
CdS (mp-672) <0 0 1> <1 0 0> 0.221 121.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 31 31 0 -0 -0
31 388 31 0 -0 -0
31 31 388 0 -0 -0
0 0 0 26 -0 -0
-0 -0 -0 -0 26 0
-0 -0 -0 -0 0 26
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.2 -0.2 0 0 0
-0.2 2.6 -0.2 0 0 0
-0.2 -0.2 2.6 0 0 0
0 0 0 38.6 0 0
0 0 0 0 38.6 0
0 0 0 0 0 38.6
Shear Modulus GV
87 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
6.03
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: O U
Final Energy/Atom
-9.6286 eV
Corrected Energy
-40.6214 eV
-40.6214 eV = -38.5145 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26673
  • 65556

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)