Ce4AlCo25

Alexandria ALEX

Alex-ID: agm005221107 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Ce4AlCo25

Alex-ID

agm005221107

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

407.19

Å³

Cell a

21.1115

Cell b

21.1115

Cell c

4.0458

α angle

90.00

β angle

90.00

γ angle

166.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce4AlCo25

4.00 · 13.3%

1.00 · 3.3%

25.00 · 83.3%

Energy & Stability

Energy above hull

0.0831

eV/atom

Formation energy

-0.0522

eV/atom

Corrected total energy

-207.1417

Raw total energy

-207.1417

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0040

DOS at Fermi level

43.6738

Total magnetisation

-30.2398

μB

Additional Information

Prototype ID

AB4C25_0_spg65

Decomposition

CeCo2 AlCo Co

Computed at

2023-05-12 23:19:06.560355

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: agm005221107).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005221107
data_agm005221107
_cell_length_a     21.11155
_cell_length_b     21.11155
_cell_length_c     4.04577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.94924
_cell_volume       407.18528
_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 0.40313 0.59687 0.00000 1.00000
  Ce2 Ce 0.80083 0.19917 0.00000 1.00000
  Ce3 Ce 0.19917 0.80083 0.00000 1.00000
  Ce4 Ce 0.59687 0.40313 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.94130 0.05870 0.00000 1.00000
  Co2 Co 0.33800 0.66200 0.00000 1.00000
  Co3 Co 0.73620 0.26380 0.00000 1.00000
  Co4 Co 0.13479 0.86521 0.00000 1.00000
  Co5 Co 0.53039 0.46961 0.00000 1.00000
  Co6 Co 0.46961 0.53039 0.00000 1.00000
  Co7 Co 0.86521 0.13479 0.00000 1.00000
  Co8 Co 0.26380 0.73620 0.00000 1.00000
  Co9 Co 0.66200 0.33800 0.00000 1.00000
  Co10 Co 0.05870 0.94130 0.00000 1.00000
  Co11 Co 0.90191 0.09809 0.50000 1.00000
  Co12 Co 0.30075 0.69925 0.50000 1.00000
  Co13 Co 0.69925 0.30075 0.50000 1.00000
  Co14 Co 0.09809 0.90191 0.50000 1.00000
  Co15 Co 0.50000 0.50000 0.50000 1.00000
  Co16 Co 0.19584 0.29035 0.50000 1.00000
  Co17 Co 0.60058 0.89745 0.50000 1.00000
  Co18 Co 0.00000 0.50000 0.50000 1.00000
  Co19 Co 0.39942 0.10255 0.50000 1.00000
  Co20 Co 0.80416 0.70965 0.50000 1.00000
  Co21 Co 0.70965 0.80416 0.50000 1.00000
  Co22 Co 0.10255 0.39942 0.50000 1.00000
  Co23 Co 0.50000 0.00000 0.50000 1.00000
  Co24 Co 0.89745 0.60058 0.50000 1.00000
  Co25 Co 0.29035 0.19584 0.50000 1.00000

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