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CePaCo

Alexandria ALEX

Alex-ID: agm005643609 · Space group: C2/m (#12)

Basic Information

Formula
CePaCo
Alex-ID
agm005643609
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.24
ų
Cell a
4.5278
Å
Cell b
6.9901
Å
Cell c
7.9914
Å
α angle
96.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePaCo
Ce
4.00 · 33.3%
Pa
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-92.0274
eV
Raw total energy
-92.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2804_spg12

Decomposition

PaCo Ce

Computed at

2023-06-17 07:02:44.397257

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: agm005643609).

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 agm005643609
data_agm005643609
_cell_length_a     4.52776
_cell_length_b     6.99010
_cell_length_c     7.99142
_cell_angle_alpha  96.61024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.24301
_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 0.50001 0.24360 0.92513 1.00000
  Ce2 Ce 0.49999 0.75640 0.07487 1.00000
  Ce3 Ce 0.00001 0.25640 0.57487 1.00000
  Ce4 Ce 0.99999 0.74360 0.42513 1.00000
  Pa1 Pa 0.99999 0.37190 0.13751 1.00000
  Pa2 Pa 0.50001 0.87190 0.63751 1.00000
  Pa3 Pa 0.00001 0.62810 0.86249 1.00000
  Pa4 Pa 0.49999 0.12810 0.36249 1.00000
  Co1 Co 0.50000 0.53474 0.66876 1.00000
  Co2 Co 0.50000 0.46526 0.33124 1.00000
  Co3 Co 1.00000 0.03474 0.16876 1.00000
  Co4 Co 0.00000 0.96526 0.83124 1.00000
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