material

PuO2

ID:

mp-1959

DOI:

10.17188/1194793


Tags: Plutonium(IV) oxide Plutonium oxide (1/2)

Material Details

Final Magnetic Moment
4.000 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
-3.623 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
11.74 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
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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 145.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 200.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 164.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 29.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 261.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.002 200.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.002 164.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 200.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.004 200.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.007 200.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.007 164.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.010 319.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.019 145.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.022 150.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.024 50.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.026 123.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.030 145.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.031 145.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.034 200.9
BN (mp-984) <0 0 1> <1 1 1> 0.040 200.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.045 261.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.051 164.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.052 82.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.053 82.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.053 203.0
Ni (mp-23) <1 1 0> <1 1 0> 0.056 328.0
AlN (mp-661) <0 0 1> <1 0 0> 0.059 203.0
CdS (mp-672) <0 0 1> <1 1 1> 0.059 200.9
C (mp-66) <1 1 0> <1 1 0> 0.063 164.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.066 123.0
C (mp-66) <1 0 0> <1 0 0> 0.068 116.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.070 145.0
Ni (mp-23) <1 1 1> <1 1 1> 0.080 150.7
AlN (mp-661) <1 0 1> <1 1 1> 0.083 301.3
BN (mp-984) <1 1 1> <1 1 0> 0.084 205.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.094 123.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.095 200.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.098 164.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.111 261.0
BN (mp-984) <1 0 0> <1 0 0> 0.114 58.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.115 200.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.117 164.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.118 123.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.119 164.0
Al (mp-134) <1 0 0> <1 0 0> 0.152 145.0
AlN (mp-661) <1 1 0> <1 1 0> 0.152 82.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.158 232.0
BN (mp-984) <1 1 0> <1 1 1> 0.160 100.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.164 150.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.175 261.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
356 109 109 0 0 0
109 356 109 0 0 0
109 109 356 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.8 -0.8 0 0 0
-0.8 3.3 -0.8 0 0 0
-0.8 -0.8 3.3 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
82 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Pu
Final Energy/Atom
-11.2229 eV
Corrected Energy
-35.0732 eV
-35.0732 eV = -33.6686 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55456
  • 647331
  • 647325
  • 31726

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)