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Ce2Al5Cu12

Alexandria ALEX

Alex-ID: agm005678155 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Al5Cu12
Alex-ID
agm005678155
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
284.17
ų
Cell a
6.6218
Å
Cell b
6.6218
Å
Cell c
6.6218
Å
α angle
82.89
°
β angle
82.89
°
γ angle
82.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al5Cu12
Ce
2.00 · 10.5%
Al
5.00 · 26.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1871
eV/atom
Corrected total energy
-84.0692
eV
Raw total energy
-84.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3611
Total magnetisation
1.4548
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Ce2Al11Cu15 CeAlCu5 Cu

Computed at

2023-06-23 01:45:04.007936

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: agm005678155).

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 agm005678155
data_agm005678155
_cell_length_a     6.62180
_cell_length_b     6.62180
_cell_length_c     6.62180
_cell_angle_alpha  82.89114
_cell_angle_beta   82.89114
_cell_angle_gamma  82.89115
_cell_volume       284.16895
_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 0.65343 0.65343 0.65343 1.00000
  Ce2 Ce 0.34657 0.34657 0.34657 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.90083 0.90083 0.90083 1.00000
  Al5 Al 0.09917 0.09917 0.09917 1.00000
  Cu1 Cu 0.29259 0.70741 1.00000 1.00000
  Cu2 Cu 0.70741 1.00000 0.29259 1.00000
  Cu3 Cu 0.00000 0.29259 0.70741 1.00000
  Cu4 Cu 0.70741 0.29259 0.00000 1.00000
  Cu5 Cu 0.29259 0.00000 0.70741 1.00000
  Cu6 Cu 1.00000 0.70741 0.29259 1.00000
  Cu7 Cu 0.34639 0.34639 0.85004 1.00000
  Cu8 Cu 0.34639 0.85004 0.34639 1.00000
  Cu9 Cu 0.85004 0.34639 0.34639 1.00000
  Cu10 Cu 0.65361 0.14996 0.65361 1.00000
  Cu11 Cu 0.65361 0.65361 0.14996 1.00000
  Cu12 Cu 0.14996 0.65361 0.65361 1.00000
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