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CeAlCo

Alexandria ALEX

Alex-ID: agm014398955 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeAlCo
Alex-ID
agm014398955
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
111.72
ų
Cell a
4.7236
Å
Cell b
4.7236
Å
Cell c
5.0070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlCo
Ce
2.00 · 33.3%
Al
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-36.2259
eV
Raw total energy
-36.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.6110
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

CeAlCo

Computed at

2025-04-16 12:19:58

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: agm014398955).

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 agm014398955
data_agm014398955
_cell_length_a     4.72355
_cell_length_b     4.72355
_cell_length_c     5.00697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.71532
_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 0.00000 0.50000 0.12969 1.00000
  Ce2 Ce 0.50000 0.00000 0.87031 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.69906 1.00000
  Co2 Co 0.50000 0.00000 0.30094 1.00000
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