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Ce4Ru2Br3

Alexandria ALEX

Alex-ID: agm005692328 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Ru2Br3
Alex-ID
agm005692328
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
259.09
ų
Cell a
4.0316
Å
Cell b
4.0316
Å
Cell c
18.4065
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ru2Br3
Ce
4.00 · 44.4%
Ru
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.9614
eV/atom
Corrected total energy
-55.9588
eV
Raw total energy
-55.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.2800
Total magnetisation
2.0810
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce4Ru3 Ce16Ru9 Ce2Br5

Computed at

2023-06-26 20:09:21.521478

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: agm005692328).

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 agm005692328
data_agm005692328
_cell_length_a     4.03158
_cell_length_b     4.03158
_cell_length_c     18.40652
_cell_angle_alpha  90.03326
_cell_angle_beta   89.96675
_cell_angle_gamma  120.00020
_cell_volume       259.09023
_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 0.33358 0.66642 0.87240 1.00000
  Ce2 Ce 0.99944 0.00056 0.29552 1.00000
  Ce3 Ce 0.00056 0.99944 0.70448 1.00000
  Ce4 Ce 0.66642 0.33358 0.12760 1.00000
  Ru1 Ru 0.66706 0.33294 0.79338 1.00000
  Ru2 Ru 0.33294 0.66706 0.20662 1.00000
  Br1 Br 0.66592 0.33408 0.40317 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33408 0.66592 0.59683 1.00000
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