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CeCoBr

Alexandria ALEX

Alex-ID: agm005677998 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeCoBr
Alex-ID
agm005677998
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.68
ų
Cell a
3.9815
Å
Cell b
3.9815
Å
Cell c
11.5731
Å
α angle
89.85
°
β angle
100.06
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoBr
Ce
2.00 · 33.3%
Co
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.9019
eV/atom
Corrected total energy
-34.8725
eV
Raw total energy
-34.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.4296
Total magnetisation
1.7568
μB

Additional Information

Prototype ID

ABC_3687_spg2

Decomposition

Ce2Co3 Ce2Br5 CeCo2

Computed at

2023-06-17 06:03:55.259185

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: agm005677998).

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 agm005677998
data_agm005677998
_cell_length_a     3.98151
_cell_length_b     3.98151
_cell_length_c     11.57308
_cell_angle_alpha  89.84659
_cell_angle_beta   100.06403
_cell_angle_gamma  119.98945
_cell_volume       155.68092
_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 0.88866 0.44614 0.33480 1.00000
  Ce2 Ce 0.11134 0.55386 0.66520 1.00000
  Co1 Co 0.33148 0.16579 0.49727 1.00000
  Co2 Co 0.66852 0.83421 0.50273 1.00000
  Br1 Br 0.56327 0.27841 0.84168 1.00000
  Br2 Br 0.43673 0.72159 0.15832 1.00000
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