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Ce3Si2Br

Alexandria ALEX

Alex-ID: agm034206838 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Si2Br
Alex-ID
agm034206838
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.29
ų
Cell a
7.3284
Å
Cell b
7.3284
Å
Cell c
7.2969
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si2Br
Ce
6.00 · 50.0%
Si
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.8266
eV/atom
Corrected total energy
-70.5602
eV
Raw total energy
-70.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
27.4153
Total magnetisation
3.8324
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

Ce5Si3 Ce3SiBr3 CeSi

Computed at

2025-04-14 08:17:19

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: agm034206838).

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 agm034206838
data_agm034206838
_cell_length_a     7.32836
_cell_length_b     7.32836
_cell_length_c     7.29686
_cell_angle_alpha  80.38762
_cell_angle_beta   99.61238
_cell_angle_gamma  60.10423
_cell_volume       320.28933
_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 0.76591 0.23409 0.76727 1.00000
  Ce2 Ce 0.23409 0.76591 0.23273 1.00000
  Ce3 Ce 0.08688 0.58910 0.76093 1.00000
  Ce4 Ce 0.41090 0.91312 0.76093 1.00000
  Ce5 Ce 0.58910 0.08688 0.23907 1.00000
  Ce6 Ce 0.91312 0.41090 0.23907 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.82752 0.82752 0.00000 1.00000
  Si4 Si 0.17248 0.17248 0.00000 1.00000
  Br1 Br 0.66517 0.66517 0.50000 1.00000
  Br2 Br 0.33483 0.33483 0.50000 1.00000
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