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Ce3(SbBr)2

Alexandria ALEX

Alex-ID: agm003304526 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(SbBr)2
Alex-ID
agm003304526
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.84
ų
Cell a
4.4277
Å
Cell b
7.5968
Å
Cell c
7.7092
Å
α angle
101.61
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(SbBr)2
Ce
3.00 · 42.9%
Sb
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-1.1771
eV/atom
Corrected total energy
-37.6318
eV
Raw total energy
-37.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
21.5335
Total magnetisation
3.5180
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Ce2SbBr2 CeSb

Computed at

2022-01-23 05:33:14.615834

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: agm003304526).

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 agm003304526
data_agm003304526
_cell_length_a     4.42774
_cell_length_b     7.59679
_cell_length_c     7.70923
_cell_angle_alpha  101.61448
_cell_angle_beta   106.68869
_cell_angle_gamma  90.00000
_cell_volume       242.84173
_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
  Ce2 Ce 0.24787 0.76060 0.49574 1.00000
  Ce3 Ce 0.75213 0.23939 0.50426 1.00000
  Sb1 Sb 0.38387 0.14602 0.76774 1.00000
  Sb2 Sb 0.61613 0.85398 0.23226 1.00000
  Br1 Br 0.13405 0.36882 0.26810 1.00000
  Br2 Br 0.86595 0.63118 0.73190 1.00000
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