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CeAlRe

Alexandria ALEX

Alex-ID: agm005692002 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeAlRe
Alex-ID
agm005692002
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
115.77
ų
Cell a
5.7306
Å
Cell b
5.4447
Å
Cell c
5.4447
Å
α angle
58.76
°
β angle
58.25
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlRe
Ce
2.00 · 33.3%
Al
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.2789
eV/atom
Corrected total energy
-45.9285
eV
Raw total energy
-45.9285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.4993
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ce2AlRe3 Ce2Al3Re

Computed at

2023-06-16 20:18:48.462791

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: agm005692002).

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 agm005692002
data_agm005692002
_cell_length_a     5.73065
_cell_length_b     5.44466
_cell_length_c     5.44466
_cell_angle_alpha  58.75719
_cell_angle_beta   58.24664
_cell_angle_gamma  58.24664
_cell_volume       115.76501
_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 0.86836 0.38164 0.38164 1.00000
  Ce2 Ce 0.13164 0.61836 0.61836 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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