material

Pu

ID:

mp-613989

DOI:

10.17188/1277766


Tags: Plutonium - alpha

Material Details

Final Magnetic Moment
-1.784 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
0.000 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
22.09 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.009 258.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.018 349.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.024 349.2
BN (mp-984) <0 0 1> <0 1 0> 0.029 257.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.033 308.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.049 246.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.064 178.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.071 257.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.078 219.1
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.086 258.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.091 123.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.091 219.1
C (mp-66) <1 0 0> <1 0 1> 0.095 308.4
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.109 258.6
AlN (mp-661) <1 1 1> <0 1 0> 0.115 257.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.125 308.4
Al (mp-134) <1 0 0> <1 0 1> 0.146 246.7
AlN (mp-661) <0 0 1> <1 0 0> 0.155 299.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.158 299.3
Mg (mp-153) <1 1 0> <1 0 -1> 0.225 258.6
NdGaO3 (mp-3196) <0 0 1> <1 1 -1> 0.246 247.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.248 246.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.253 349.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.257 301.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.258 246.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.280 356.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.292 164.3
TeO2 (mp-2125) <1 0 1> <1 0 -1> 0.304 155.1
C (mp-48) <1 1 1> <0 0 1> 0.304 301.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.311 109.6
Cu (mp-30) <1 0 0> <1 0 0> 0.327 199.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.327 322.2
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.342 257.7
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.347 308.4
ZnO (mp-2133) <1 1 0> <0 1 1> 0.351 210.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.356 356.1
GaN (mp-804) <0 0 1> <1 0 0> 0.367 249.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.377 164.3
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.387 310.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.399 185.0
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.410 267.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.442 308.4
GaN (mp-804) <1 0 0> <0 0 1> 0.447 301.3
CdS (mp-672) <1 0 0> <0 1 0> 0.464 257.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.469 308.4
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.473 258.6
Ag (mp-124) <1 1 0> <0 1 0> 0.478 193.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.481 193.3
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.487 82.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.488 349.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 120 102 0 -3 0
120 362 145 0 6 0
102 145 419 0 -16 0
0 0 0 92 0 13
-3 6 -16 0 84 0
0 0 0 13 0 82
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.6 -0.9 0 0.2 0
-1.6 3.7 -0.9 0 -0.5 0
-0.9 -0.9 2.9 0 0.6 0
0 0 0 11.1 0 -1.7
0.2 -0.5 0.6 0 12 0
0 0 0 -1.7 0 12.5
Shear Modulus GV
94 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Pu
Final Energy/Atom
-14.3318 eV
Corrected Energy
-229.3083 eV
-229.3083 eV = -229.3083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94242
  • 604219
  • 31692
  • 43335

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)