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Ce8PuCo4

Alexandria ALEX

Alex-ID: agm098170643 · Space group: P1 (#1)

Basic Information

Formula
Ce8PuCo4
Alex-ID
agm098170643
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.24
ų
Cell a
3.9023
Å
Cell b
8.9707
Å
Cell c
9.6986
Å
α angle
59.00
°
β angle
80.85
°
γ angle
84.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8PuCo4
Ce
8.00 · 61.5%
Pu
1.00 · 7.7%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-91.0927
eV
Raw total energy
-91.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
25.5980
Total magnetisation
5.2764
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Ce6Pu Pu CeCo

Computed at

2025-06-21 03:56:05

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: agm098170643).

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 agm098170643
data_agm098170643
_cell_length_a     3.90226
_cell_length_b     8.97071
_cell_length_c     9.69863
_cell_angle_alpha  59.00014
_cell_angle_beta   80.85370
_cell_angle_gamma  84.19217
_cell_volume       287.24311
_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
  Ce1 Ce 0.17341 0.09500 0.31294 1.00000
  Ce2 Ce 0.37721 0.67160 0.09099 1.00000
  Ce3 Ce 0.40173 0.62102 0.63663 1.00000
  Ce4 Ce 0.36198 0.23860 0.64819 1.00000
  Ce5 Ce 0.73883 0.77593 0.30592 1.00000
  Ce6 Ce 0.70403 0.36968 0.32363 1.00000
  Ce7 Ce 0.76917 0.34921 0.93839 1.00000
  Ce8 Ce 0.86151 0.85562 0.76040 1.00000
  Pu1 Pu 0.36828 0.06818 0.04242 1.00000
  Co1 Co 0.95132 0.98076 0.92134 1.00000
  Co2 Co 0.15465 0.50299 0.01074 1.00000
  Co3 Co 0.07363 0.50246 0.47367 1.00000
  Co4 Co 0.56425 0.96896 0.53475 1.00000
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