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Li4Pu3Co4

Alexandria ALEX

Alex-ID: agm009941807 · Space group: C2/m (#12)

Basic Information

Formula
Li4Pu3Co4
Alex-ID
agm009941807
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.94
ų
Cell a
3.3702
Å
Cell b
3.5698
Å
Cell c
15.5886
Å
α angle
83.46
°
β angle
76.29
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pu3Co4
Li
4.00 · 36.4%
Pu
3.00 · 27.3%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2592
eV/atom
Formation energy
0.1826
eV/atom
Corrected total energy
-77.1381
eV
Raw total energy
-77.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1554
Total magnetisation
12.1058
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PuCo2 Li Pu

Computed at

2024-03-10 22:45:41.854131

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: agm009941807).

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 agm009941807
data_agm009941807
_cell_length_a     3.37020
_cell_length_b     3.56978
_cell_length_c     15.58859
_cell_angle_alpha  83.46295
_cell_angle_beta   76.29350
_cell_angle_gamma  90.10354
_cell_volume       180.93839
_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 0.62651 0.91041 0.18343 1.00000
  Li2 Li 0.74888 0.74954 0.50108 1.00000
  Li3 Li 0.25112 0.25046 0.49892 1.00000
  Li4 Li 0.37349 0.08959 0.81657 1.00000
  Pu1 Pu 0.97232 0.34527 0.31152 1.00000
  Pu2 Pu 0.02768 0.65473 0.68848 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.29176 0.45699 0.08921 1.00000
  Co2 Co 0.70824 0.54301 0.91079 1.00000
  Co3 Co 0.58263 0.17863 0.64112 1.00000
  Co4 Co 0.41737 0.82137 0.35888 1.00000
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