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Ce6P3Se2S

Alexandria ALEX

Alex-ID: agm044971371 · Space group: C2/m (#12)

Basic Information

Formula
Ce6P3Se2S
Alex-ID
agm044971371
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.20
ų
Cell a
7.1305
Å
Cell b
7.1305
Å
Cell c
7.1561
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6P3Se2S
Ce
6.00 · 50.0%
P
3.00 · 25.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.7773
eV/atom
Corrected total energy
-84.2687
eV
Raw total energy
-83.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
30.5667
Total magnetisation
4.4520
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2PS Ce2PSe

Computed at

2025-01-19 02:56:18

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: agm044971371).

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 agm044971371
data_agm044971371
_cell_length_a     7.13049
_cell_length_b     7.13049
_cell_length_c     7.15609
_cell_angle_alpha  80.43705
_cell_angle_beta   99.56295
_cell_angle_gamma  60.00032
_cell_volume       297.19693
_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 0.41390 0.91313 0.26068 1.00000
  Ce2 Ce 0.23977 0.76023 0.73867 1.00000
  Ce3 Ce 0.58610 0.08687 0.73932 1.00000
  Ce4 Ce 0.08687 0.58610 0.26068 1.00000
  Ce5 Ce 0.76023 0.23977 0.26133 1.00000
  Ce6 Ce 0.91313 0.41390 0.73932 1.00000
  P1 P 0.16887 0.16887 0.50000 1.00000
  P2 P 0.83113 0.83113 0.50000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33352 0.33352 0.00000 1.00000
  Se2 Se 0.66648 0.66648 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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