material

Pu

ID:

mp-114

DOI:

10.17188/1187800


Tags: Plutonium - delta, HT Plutonium - delta Plutonium

Material Details

Final Magnetic Moment
5.731 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
0.357 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.357 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
14.76 g/cm3

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

Decomposes To
Pu
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]
CdWO4 (mp-19387) <1 1 1> <1 0 0> -2.251 206.4
TiO2 (mp-2657) <1 0 0> <1 1 0> -1.608 97.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> -1.337 162.1
TiO2 (mp-2657) <1 0 1> <1 1 0> -1.318 129.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> -1.170 291.8
MgF2 (mp-1249) <1 0 0> <1 1 0> -1.125 129.7
InSb (mp-20012) <1 1 1> <1 0 0> -1.078 229.3
CdTe (mp-406) <1 1 1> <1 0 0> -1.069 229.3
Te2Mo (mp-602) <0 0 1> <1 0 0> -1.067 229.3
AlN (mp-661) <1 0 0> <1 0 0> -0.799 343.9
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.762 291.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.709 343.9
Fe3O4 (mp-19306) <1 0 0> <1 1 0> -0.621 291.8
SiC (mp-11714) <1 1 0> <1 1 0> -0.554 162.1
WSe2 (mp-1821) <1 0 0> <1 1 1> -0.529 198.6
TiO2 (mp-390) <1 0 1> <1 1 0> -0.528 356.7
GaAs (mp-2534) <1 0 0> <1 1 1> -0.489 198.6
ZnSe (mp-1190) <1 0 0> <1 1 1> -0.476 198.6
Ge (mp-32) <1 0 0> <1 1 1> -0.472 198.6
SiC (mp-11714) <1 0 1> <1 0 0> -0.470 160.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> -0.445 259.4
LiF (mp-1138) <1 0 0> <1 1 1> -0.411 198.6
GaSe (mp-1943) <1 1 1> <1 1 1> -0.392 119.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> -0.390 198.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.367 343.9
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.321 137.6
AlN (mp-661) <1 1 1> <1 0 0> -0.283 114.6
GdScO3 (mp-5690) <1 0 0> <1 1 1> -0.278 278.0
TiO2 (mp-390) <1 0 0> <1 0 0> -0.269 183.4
TbScO3 (mp-31119) <1 0 0> <1 1 1> -0.266 278.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.256 114.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> -0.249 324.3
Al (mp-134) <1 0 0> <1 1 1> -0.246 198.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> -0.241 252.2
TiO2 (mp-390) <1 1 0> <1 1 0> -0.239 259.4
Mg (mp-153) <1 0 0> <1 0 0> -0.229 183.4
DyScO3 (mp-31120) <1 0 0> <1 1 1> -0.222 278.0
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.211 183.4
AlN (mp-661) <1 1 0> <1 1 0> -0.193 356.7
BN (mp-984) <0 0 1> <1 0 0> -0.186 114.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> -0.175 366.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.174 114.6
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.174 114.6
TiO2 (mp-2657) <1 1 1> <1 0 0> -0.170 206.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> -0.163 356.7
BaTiO3 (mp-5986) <1 0 1> <1 1 1> -0.137 278.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> -0.117 206.4
ZnO (mp-2133) <1 0 1> <1 0 0> -0.115 160.5
GaSe (mp-1943) <0 0 1> <1 0 0> -0.111 114.6
CdS (mp-672) <1 1 1> <1 0 0> -0.098 206.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 209 209 0 0 -0
209 38 209 -0 0 0
209 209 38 0 0 0
0 -0 0 -15 0 0
0 0 0 0 -15 0
-0 0 0 0 0 -15
Compliance Tensor Sij (10-12Pa-1)
-3.2 2.7 2.7 0 0 0
2.7 -3.2 2.7 0 0 0
2.7 2.7 -3.2 0 0 0
0 0 0 -66.7 0 0
0 0 0 0 -66.7 0
0 0 0 0 0 -66.7
Shear Modulus GV
-43 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
-33 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
4.68
Poisson's Ratio
0.62

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Pu
Final Energy/Atom
-13.9752 eV
Corrected Energy
-13.9752 eV
-13.9752 eV = -13.9752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44768
  • 43708
  • 649894

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)