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Ce8POs3Cl4

Alexandria ALEX

Alex-ID: agm004736712 · Space group: R-3m (#166)

Basic Information

Formula
Ce8POs3Cl4
Alex-ID
agm004736712
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.41
ų
Cell a
8.1405
Å
Cell b
8.5720
Å
Cell c
8.1408
Å
α angle
118.35
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8POs3Cl4
Ce
8.00 · 50.0%
P
1.00 · 6.3%
Os
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.1446
eV/atom
Corrected total energy
-109.8985
eV
Raw total energy
-109.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.9979
Total magnetisation
6.5781
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ce4Os3 Ce7Os3 Ce2Cl5 Ce2PCl2

Computed at

2023-02-05 06:08:42.716168

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: agm004736712).

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 agm004736712
data_agm004736712
_cell_length_a     8.14054
_cell_length_b     8.57198
_cell_length_c     8.14077
_cell_angle_alpha  118.35194
_cell_angle_beta   119.99906
_cell_angle_gamma  90.00000
_cell_volume       411.40679
_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 0.24038 0.71136 0.97101 1.00000
  Ce2 Ce 0.24038 0.71136 0.48075 1.00000
  Ce3 Ce 0.26279 0.28841 0.52557 1.00000
  Ce4 Ce 0.73063 0.71136 0.97101 1.00000
  Ce5 Ce 0.26937 0.28864 0.02899 1.00000
  Ce6 Ce 0.73721 0.71159 0.47443 1.00000
  Ce7 Ce 0.75962 0.28864 0.51925 1.00000
  Ce8 Ce 0.75962 0.28864 0.02899 1.00000
  P1 P 0.00000 0.50000 0.00000 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
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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