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Ce4SiBr4

Alexandria ALEX

Alex-ID: agm003597232 · Space group: I-42m (#121)

Basic Information

Formula
Ce4SiBr4
Alex-ID
agm003597232
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
301.69
ų
Cell a
7.2358
Å
Cell b
7.2358
Å
Cell c
7.7059
Å
α angle
118.00
°
β angle
118.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiBr4
Ce
4.00 · 44.4%
Si
1.00 · 11.1%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4553
eV/atom
Formation energy
-0.8320
eV/atom
Corrected total energy
-43.3382
eV
Raw total energy
-43.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0268
Total magnetisation
7.9287
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Ce2Br5 Ce3SiBr3 Ce

Computed at

2022-04-06 00:24:13.327969

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: agm003597232).

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 agm003597232
data_agm003597232
_cell_length_a     7.23584
_cell_length_b     7.23584
_cell_length_c     7.70587
_cell_angle_alpha  118.00199
_cell_angle_beta   118.00199
_cell_angle_gamma  90.00000
_cell_volume       301.68829
_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 0.64122 0.64122 0.69324 1.00000
  Ce2 Ce 0.35878 0.94798 0.30676 1.00000
  Ce3 Ce 0.05202 0.05202 0.69324 1.00000
  Ce4 Ce 0.94798 0.35878 0.30676 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.34357 0.34357 0.68715 1.00000
  Br4 Br 0.65643 0.65643 0.31285 1.00000
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