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Ce5Re3B

Alexandria ALEX

Alex-ID: agm072545474 · Space group: P1 (#1)

Basic Information

Formula
Ce5Re3B
Alex-ID
agm072545474
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.92
ų
Cell a
5.1661
Å
Cell b
5.1812
Å
Cell c
8.1346
Å
α angle
97.36
°
β angle
98.05
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Re3B
Ce
5.00 · 55.6%
Re
3.00 · 33.3%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
0.1643
eV/atom
Corrected total energy
-72.2125
eV
Raw total energy
-72.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.2500
Total magnetisation
1.4264
μB

Additional Information

Prototype ID

AB3C5_1195_spg1

Decomposition

Ce8Re13B12 Ce CeRe2

Computed at

2024-09-23 20:30:15.800391

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: agm072545474).

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 agm072545474
data_agm072545474
_cell_length_a     5.16615
_cell_length_b     5.18116
_cell_length_c     8.13460
_cell_angle_alpha  97.35651
_cell_angle_beta   98.04753
_cell_angle_gamma  110.00765
_cell_volume       198.92484
_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 0.66569 0.20271 0.62823 1.00000
  Ce2 Ce 0.01256 0.92889 0.79956 1.00000
  Ce3 Ce 0.53450 0.07426 0.24087 1.00000
  Ce4 Ce 0.42216 0.57153 0.80462 1.00000
  Ce5 Ce 0.98513 0.49349 0.10916 1.00000
  Re1 Re 0.11083 0.64695 0.45734 1.00000
  Re2 Re 0.10242 0.13880 0.43706 1.00000
  Re3 Re 0.60255 0.63801 0.43446 1.00000
  B1 B 0.54850 0.10157 0.91855 1.00000
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