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Ce2Al5Cu4

Alexandria ALEX

Alex-ID: agm005652863 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Al5Cu4
Alex-ID
agm005652863
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
198.32
ų
Cell a
5.4385
Å
Cell b
5.3887
Å
Cell c
8.2964
Å
α angle
80.48
°
β angle
70.87
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al5Cu4
Ce
2.00 · 18.2%
Al
5.00 · 45.5%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-50.3434
eV
Raw total energy
-50.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.2650
Total magnetisation
1.6095
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ce3Al7Cu2 Ce2(AlCu)5 CeAl3Cu2

Computed at

2023-06-21 09:48:38.536814

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: agm005652863).

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 agm005652863
data_agm005652863
_cell_length_a     5.43854
_cell_length_b     5.38872
_cell_length_c     8.29642
_cell_angle_alpha  80.47969
_cell_angle_beta   70.86687
_cell_angle_gamma  59.69370
_cell_volume       198.31793
_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 0.87267 1.00000 0.25466 1.00000
  Ce2 Ce 0.12733 0.00000 0.74534 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Cu1 Cu 0.78423 0.69482 0.73672 1.00000
  Cu2 Cu 0.21577 0.30518 0.26328 1.00000
  Cu3 Cu 0.52095 0.69482 0.26328 1.00000
  Cu4 Cu 0.47905 0.30518 0.73672 1.00000
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