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Ce8P4Se3Cl

Alexandria ALEX

Alex-ID: agm048987705 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce8P4Se3Cl
Alex-ID
agm048987705
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.38
ų
Cell a
8.3064
Å
Cell b
8.3064
Å
Cell c
8.3064
Å
α angle
59.47
°
β angle
59.47
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8P4Se3Cl
Ce
8.00 · 50.0%
P
4.00 · 25.0%
Se
3.00 · 18.8%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6989
eV/atom
Corrected total energy
-108.0184
eV
Raw total energy
-108.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.5491
Total magnetisation
5.8069
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce8P4Se3Cl

Computed at

2025-01-03 07:59:36

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: agm048987705).

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 agm048987705
data_agm048987705
_cell_length_a     8.30642
_cell_length_b     8.30642
_cell_length_c     8.30642
_cell_angle_alpha  59.47149
_cell_angle_beta   59.47149
_cell_angle_gamma  59.47149
_cell_volume       400.38206
_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 0.75652 0.25441 0.75652 1.00000
  Ce2 Ce 0.75652 0.75652 0.25441 1.00000
  Ce3 Ce 0.74483 0.74483 0.74483 1.00000
  Ce4 Ce 0.25441 0.75652 0.75652 1.00000
  Ce5 Ce 0.74559 0.24348 0.24348 1.00000
  Ce6 Ce 0.25517 0.25517 0.25517 1.00000
  Ce7 Ce 0.24348 0.24348 0.74559 1.00000
  Ce8 Ce 0.24348 0.74559 0.24348 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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