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CeSbBr6

Alexandria ALEX

Alex-ID: agm005791574 · Space group: C2/m (#12)

Basic Information

Formula
CeSbBr6
Alex-ID
agm005791574
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.98
ų
Cell a
7.1397
Å
Cell b
7.4837
Å
Cell c
7.4837
Å
α angle
123.02
°
β angle
97.93
°
γ angle
97.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSbBr6
Ce
1.00 · 12.5%
Sb
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-1.1644
eV/atom
Corrected total energy
-29.4086
eV
Raw total energy
-29.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.0655
Total magnetisation
1.0002
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

SbBr3 CeBr3

Computed at

2023-07-24 16:37:09.701179

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: agm005791574).

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 agm005791574
data_agm005791574
_cell_length_a     7.13975
_cell_length_b     7.48366
_cell_length_c     7.48366
_cell_angle_alpha  123.01539
_cell_angle_beta   97.92664
_cell_angle_gamma  97.92665
_cell_volume       320.97873
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.74401 0.59205 0.88828 1.00000
  Br2 Br 0.74401 0.88828 0.59205 1.00000
  Br3 Br 0.25599 0.11172 0.40795 1.00000
  Br4 Br 0.25599 0.40795 0.11172 1.00000
  Br5 Br 0.74304 0.24986 0.24986 1.00000
  Br6 Br 0.25696 0.75014 0.75014 1.00000
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