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Ce5(PaCo2)2

Alexandria ALEX

Alex-ID: agm005668699 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(PaCo2)2
Alex-ID
agm005668699
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.15
ų
Cell a
3.4552
Å
Cell b
6.9130
Å
Cell c
10.6778
Å
α angle
105.61
°
β angle
99.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(PaCo2)2
Ce
5.00 · 45.5%
Pa
2.00 · 18.2%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-77.9915
eV
Raw total energy
-77.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
18.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

PaCo Ce CeCo

Computed at

2023-06-21 14:25:50.168587

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: agm005668699).

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 agm005668699
data_agm005668699
_cell_length_a     3.45520
_cell_length_b     6.91300
_cell_length_c     10.67779
_cell_angle_alpha  105.60994
_cell_angle_beta   99.31367
_cell_angle_gamma  90.00137
_cell_volume       242.14770
_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 0.82986 0.60748 0.65969 1.00000
  Ce2 Ce 0.17014 0.39252 0.34031 1.00000
  Ce3 Ce 0.82963 0.08543 0.65929 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Ce5 Ce 0.17037 0.91457 0.34071 1.00000
  Pa1 Pa 0.42112 0.42874 0.84219 1.00000
  Pa2 Pa 0.57888 0.57126 0.15781 1.00000
  Co1 Co 0.27144 0.27396 0.54289 1.00000
  Co2 Co 0.99866 0.69716 0.99738 1.00000
  Co3 Co 0.72856 0.72604 0.45711 1.00000
  Co4 Co 0.00134 0.30284 0.00262 1.00000
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