material

Pu

ID:

mp-114

DOI:

10.17188/1187800


Tags: Plutonium carbide (1/2) Plutonium - delta, HT High pressure experimental phase Plutonium Plutonium - delta', HT Plutonium - delta

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
Non-magnetic
Formation Energy / Atom
0.353 eV

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

Energy Above Hull / Atom
0.353 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Tm3P (mp-971958) 0.0000 0.499 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.235 2
Ac (mp-10018) 0.0000 0.011 1
Li (mp-51) 0.0000 0.003 1
Tc (mp-8638) 0.0000 0.069 1
Tb (mp-7163) 0.0000 0.013 1
Nd (mp-159) 0.0000 0.011 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pu
Final Energy/Atom
-13.9792 eV
Corrected Energy
-13.9792 eV
-13.9792 eV = -13.9792 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44768
  • 43708
  • 649894
  • 18181
  • 44769
Submitted by
User remarks:
  • Plutonium - delta, HT
  • High pressure experimental phase

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)