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Ce4Os2Cl3

Alexandria ALEX

Alex-ID: agm005694624 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Os2Cl3
Alex-ID
agm005694624
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
245.19
ų
Cell a
4.0252
Å
Cell b
4.0252
Å
Cell c
17.4750
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Os2Cl3
Ce
4.00 · 44.4%
Os
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.2556
eV/atom
Corrected total energy
-61.2566
eV
Raw total energy
-61.2566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.9938
Total magnetisation
1.8120
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce4Os3 Ce2Cl5 Ce7Os3

Computed at

2023-06-26 21:46:01.206790

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: agm005694624).

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 agm005694624
data_agm005694624
_cell_length_a     4.02515
_cell_length_b     4.02515
_cell_length_c     17.47504
_cell_angle_alpha  90.03677
_cell_angle_beta   89.96323
_cell_angle_gamma  120.00199
_cell_volume       245.19120
_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 0.33365 0.66635 0.87456 1.00000
  Ce2 Ce 0.99940 0.00059 0.30306 1.00000
  Ce3 Ce 0.00060 0.99941 0.69694 1.00000
  Ce4 Ce 0.66635 0.33365 0.12544 1.00000
  Os1 Os 0.66713 0.33287 0.78987 1.00000
  Os2 Os 0.33287 0.66713 0.21013 1.00000
  Cl1 Cl 0.66592 0.33408 0.40388 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33408 0.66592 0.59612 1.00000
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