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CeBr2Cl

Alexandria ALEX

Alex-ID: agm003614902 · Space group: Cmcm (#63)

Basic Information

Formula
CeBr2Cl
Alex-ID
agm003614902
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.92
ų
Cell a
4.1126
Å
Cell b
7.1696
Å
Cell c
9.2373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBr2Cl
Ce
2.00 · 25.0%
Br
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1040
eV/atom
Corrected total energy
-37.8988
eV
Raw total energy
-37.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.8359
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2_140_spg63

Decomposition

CeBr2Cl

Computed at

2022-04-14 07:18:03.843123

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: agm003614902).

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 agm003614902
data_agm003614902
_cell_length_a     4.11257
_cell_length_b     7.16964
_cell_length_c     9.23733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66948
_cell_volume       260.92243
_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 0.74254 0.48505 0.75000 1.00000
  Ce2 Ce 0.25746 0.51495 0.25000 1.00000
  Br1 Br 0.35139 0.70276 0.56463 1.00000
  Br2 Br 0.64861 0.29724 0.43537 1.00000
  Br3 Br 0.35139 0.70276 0.93537 1.00000
  Br4 Br 0.64861 0.29724 0.06463 1.00000
  Cl1 Cl 0.89229 0.78456 0.25000 1.00000
  Cl2 Cl 0.10771 0.21544 0.75000 1.00000
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