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Ce3(AlCu2)2

Alexandria ALEX

Alex-ID: agm005647631 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(AlCu2)2
Alex-ID
agm005647631
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.52
ų
Cell a
4.4211
Å
Cell b
5.7757
Å
Cell c
8.3110
Å
α angle
113.09
°
β angle
90.00
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(AlCu2)2
Ce
3.00 · 33.3%
Al
2.00 · 22.2%
Cu
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.2114
eV/atom
Corrected total energy
-43.8350
eV
Raw total energy
-43.8350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.2600
Total magnetisation
1.6324
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Ce2AlCu3 CeAlCu

Computed at

2023-06-26 17:12:08.865266

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: agm005647631).

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 agm005647631
data_agm005647631
_cell_length_a     4.42108
_cell_length_b     5.77573
_cell_length_c     8.31101
_cell_angle_alpha  113.09218
_cell_angle_beta   90.00000
_cell_angle_gamma  112.50280
_cell_volume       177.51768
_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 0.63016 0.26033 0.67252 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.36984 0.73967 0.32748 1.00000
  Al1 Al 0.65776 0.31551 0.31654 1.00000
  Al2 Al 0.34224 0.68449 0.68346 1.00000
  Cu1 Cu 0.72589 0.45178 0.06033 1.00000
  Cu2 Cu 0.27411 0.54822 0.93967 1.00000
  Cu3 Cu 0.91112 0.82225 0.58643 1.00000
  Cu4 Cu 0.08888 0.17775 0.41357 1.00000
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