material

UO2

ID:

mp-1597

DOI:

10.17188/1191479


Tags: Uranium oxide - alpha Uraninite C Uranium oxide - HP Uranium(IV) oxide Uranium oxide Uranium oxide (2/5) Uraninite Uranium dioxide

Material Details

Final Magnetic Moment
9.997 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.767 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
11.25 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
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]
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 152.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 264.6
Cu (mp-30) <1 1 0> <1 1 0> 0.001 166.3
Cu (mp-30) <1 0 0> <1 0 0> 0.001 117.6
Al (mp-134) <1 0 0> <1 0 0> 0.002 147.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.005 124.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.009 264.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.012 124.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 152.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 152.8
Ge (mp-32) <1 0 0> <1 0 0> 0.017 264.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.027 147.0
Ni (mp-23) <1 1 0> <1 1 0> 0.032 332.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.047 203.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.048 166.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.050 124.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.051 203.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.067 50.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.076 291.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.085 124.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.086 147.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.086 264.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.093 83.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.093 203.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.095 50.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.103 147.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.103 235.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.109 203.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.111 166.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.134 176.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.156 152.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.159 323.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.161 264.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.164 124.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.164 203.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.165 249.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.168 166.3
C (mp-66) <1 1 1> <1 1 1> 0.185 152.8
AlN (mp-661) <0 0 1> <1 0 0> 0.185 205.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.193 147.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.196 294.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.197 147.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.198 323.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.200 166.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.211 29.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.215 235.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.217 203.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.221 166.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.255 205.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.261 50.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
372 114 114 0 0 -0
114 372 114 -0 0 0
114 114 372 0 -0 0
0 -0 0 69 0 0
0 0 -0 0 69 0
-0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -0.7 0 0 0
-0.7 3.1 -0.7 0 0 0
-0.7 -0.7 3.1 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
93 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
25
U Values
--
Pseudopotentials
VASP PAW: U O
Final Energy/Atom
-10.3540 eV
Corrected Energy
-162.3328 eV
-162.3328 eV = -155.3099 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77700
  • 77701
  • 160813
  • 24850
  • 35204
  • 29085
  • 29086
  • 647583
  • 29088
  • 29089
  • 29090
  • 647590
  • 647592
  • 647594
  • 647595
  • 647597
  • 160814
  • 160815
  • 647600
  • 24224
  • 246851
  • 61636
  • 56005
  • 29136
  • 168164
  • 28767
  • 601059
  • 601060
  • 601061
  • 61565
User remarks:
  • ordering of disordered crystal

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)