Navigation

HEAS Data Platform · Materials Science Database

Ce8Os3SeBr4

Alexandria ALEX

Alex-ID: agm004714829 · Space group: R-3m (#166)

Basic Information

Formula
Ce8Os3SeBr4
Alex-ID
agm004714829
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.98
ų
Cell a
8.2743
Å
Cell b
8.8663
Å
Cell c
8.2761
Å
α angle
117.82
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Os3SeBr4
Ce
8.00 · 50.0%
Os
3.00 · 18.8%
Se
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.9133
eV/atom
Corrected total energy
-105.9546
eV
Raw total energy
-105.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
42.3023
Total magnetisation
6.7755
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce4Os3 Ce3OsBr3 Ce2SeBr2 Ce7Os3

Computed at

2023-02-05 10:15:27.400086

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: agm004714829).

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 agm004714829
data_agm004714829
_cell_length_a     8.27431
_cell_length_b     8.86629
_cell_length_c     8.27605
_cell_angle_alpha  117.81875
_cell_angle_beta   119.99303
_cell_angle_gamma  90.00000
_cell_volume       442.97842
_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 0.24246 0.70313 0.96100 1.00000
  Ce2 Ce 0.24235 0.70308 0.48470 1.00000
  Ce3 Ce 0.26741 0.30248 0.53482 1.00000
  Ce4 Ce 0.71854 0.70313 0.96100 1.00000
  Ce5 Ce 0.28146 0.29687 0.03900 1.00000
  Ce6 Ce 0.73259 0.69752 0.46518 1.00000
  Ce7 Ce 0.75765 0.29692 0.51530 1.00000
  Ce8 Ce 0.75754 0.29687 0.03900 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link