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Li(Pu3Co4)2

Alexandria ALEX

Alex-ID: agm072045478 · Space group: P-1 (#2)

Basic Information

Formula
Li(Pu3Co4)2
Alex-ID
agm072045478
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.61
ų
Cell a
6.2106
Å
Cell b
5.5971
Å
Cell c
7.7128
Å
α angle
92.63
°
β angle
110.45
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pu3Co4)2
Li
1.00 · 6.7%
Pu
6.00 · 40.0%
Co
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
0.1325
eV/atom
Corrected total energy
-142.9082
eV
Raw total energy
-142.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
35.8292
Total magnetisation
4.5454
μB

Additional Information

Prototype ID

AB6C8_617_spg2

Decomposition

PuCo2 Li Pu

Computed at

2024-10-07 00:29:26.349082

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072045478).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072045478
data_agm072045478
_cell_length_a     6.21063
_cell_length_b     5.59705
_cell_length_c     7.71279
_cell_angle_alpha  92.62715
_cell_angle_beta   110.45276
_cell_angle_gamma  108.42619
_cell_volume       234.61349
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.79709 0.03463 0.71011 1.00000
  Pu2 Pu 0.92964 0.51874 0.80853 1.00000
  Pu3 Pu 0.67971 0.03975 0.35222 1.00000
  Pu4 Pu 0.20291 0.96537 0.28989 1.00000
  Pu5 Pu 0.07036 0.48126 0.19147 1.00000
  Pu6 Pu 0.32029 0.96025 0.64778 1.00000
  Co1 Co 0.79723 0.86857 0.02813 1.00000
  Co2 Co 0.20277 0.13143 0.97187 1.00000
  Co3 Co 0.89324 0.65071 0.47672 1.00000
  Co4 Co 0.57258 0.51162 0.17400 1.00000
  Co5 Co 0.38398 0.79659 0.01518 1.00000
  Co6 Co 0.10676 0.34929 0.52328 1.00000
  Co7 Co 0.42742 0.48838 0.82600 1.00000
  Co8 Co 0.61602 0.20341 0.98482 1.00000
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