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Cs4Ce3PmS8

Alexandria ALEX

Alex-ID: agm046514985 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Ce3PmS8
Alex-ID
agm046514985
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
507.27
ų
Cell a
9.4491
Å
Cell b
9.4491
Å
Cell c
9.4491
Å
α angle
53.60
°
β angle
53.60
°
γ angle
53.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ce3PmS8
Cs
4.00 · 25.0%
Ce
3.00 · 18.8%
Pm
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.0977
eV/atom
Corrected total energy
-92.5602
eV
Raw total energy
-87.2525
eV

Electronic Structure

Indirect band gap
0.0110
eV
Direct band gap
0.0110
eV
DOS at Fermi level
16.0717
Total magnetisation
3.0150
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsCeS2 CsPmS2

Computed at

2025-01-16 07:56:02

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: agm046514985).

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 agm046514985
data_agm046514985
_cell_length_a     9.44913
_cell_length_b     9.44913
_cell_length_c     9.44913
_cell_angle_alpha  53.60106
_cell_angle_beta   53.60106
_cell_angle_gamma  53.60106
_cell_volume       507.27491
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.72969 0.22762 0.22762 1.00000
  S2 S 0.22762 0.72969 0.22762 1.00000
  S3 S 0.27174 0.27174 0.27174 1.00000
  S4 S 0.22762 0.22762 0.72969 1.00000
  S5 S 0.77238 0.77238 0.27031 1.00000
  S6 S 0.72826 0.72826 0.72826 1.00000
  S7 S 0.77238 0.27031 0.77238 1.00000
  S8 S 0.27031 0.77238 0.77238 1.00000
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