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Ce2Al3Cd

Alexandria ALEX

Alex-ID: agm033609300 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Al3Cd
Alex-ID
agm033609300
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.50
ų
Cell a
5.6199
Å
Cell b
5.6199
Å
Cell c
5.6199
Å
α angle
61.78
°
β angle
61.78
°
γ angle
61.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al3Cd
Ce
2.00 · 33.3%
Al
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.3741
eV/atom
Corrected total energy
-26.2727
eV
Raw total energy
-26.2727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9268
Total magnetisation
1.5421
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CeAl2 CeCd2

Computed at

2025-04-13 14:54:41

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: agm033609300).

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 agm033609300
data_agm033609300
_cell_length_a     5.61992
_cell_length_b     5.61992
_cell_length_c     5.61992
_cell_angle_alpha  61.77634
_cell_angle_beta   61.77634
_cell_angle_gamma  61.77634
_cell_volume       130.50385
_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 0.60473 0.60473 0.60473 1.00000
  Ce2 Ce 0.39527 0.39527 0.39527 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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