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Ce8AlCu2

Alexandria ALEX

Alex-ID: agm005990154 · Space group: C2/m (#12)

Basic Information

Formula
Ce8AlCu2
Alex-ID
agm005990154
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.27
ų
Cell a
4.4353
Å
Cell b
8.1282
Å
Cell c
9.0795
Å
α angle
122.17
°
β angle
104.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AlCu2
Cu
2.00 · 18.2%
Al
1.00 · 9.1%
Ce
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.0228
eV/atom
Corrected total energy
-59.7876
eV
Raw total energy
-59.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
29.1849
Total magnetisation
2.7909
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

Ce2AlCu3 CeAlCu Ce

Computed at

2023-10-10 20:56:17.491934

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: agm005990154).

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 agm005990154
data_agm005990154
_cell_length_a     4.43531
_cell_length_b     8.12820
_cell_length_c     9.07947
_cell_angle_alpha  122.17460
_cell_angle_beta   104.13746
_cell_angle_gamma  89.99998
_cell_volume       265.27116
_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
  Cu1 Cu 0.19641 0.69864 0.39283 1.00000
  Cu2 Cu 0.80359 0.30136 0.60717 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.64637 0.88227 0.29273 1.00000
  Ce2 Ce 0.35090 0.56027 0.70180 1.00000
  Ce3 Ce 0.16793 0.24801 0.33587 1.00000
  Ce4 Ce 0.97486 0.29819 0.94973 1.00000
  Ce5 Ce 0.83207 0.75199 0.66413 1.00000
  Ce6 Ce 0.64910 0.43973 0.29820 1.00000
  Ce7 Ce 0.35363 0.11773 0.70727 1.00000
  Ce8 Ce 0.02514 0.70181 0.05027 1.00000
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