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Cs3CeHo3S8

Alexandria ALEX

Alex-ID: agm044240505 · Space group: R-3m (#166)

Basic Information

Formula
Cs3CeHo3S8
Alex-ID
agm044240505
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
467.18
ų
Cell a
9.4336
Å
Cell b
9.4336
Å
Cell c
9.4336
Å
α angle
50.96
°
β angle
50.96
°
γ angle
50.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CeHo3S8
Cs
3.00 · 20.0%
Ce
1.00 · 6.7%
Ho
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.1996
eV/atom
Corrected total energy
-88.2517
eV
Raw total energy
-82.9440
eV

Electronic Structure

Indirect band gap
1.1889
eV
Direct band gap
1.1912
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

CsHoS2 Cs2Ce(HoS3)2

Computed at

2025-03-09 08:23:47

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: agm044240505).

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 agm044240505
data_agm044240505
_cell_length_a     9.43359
_cell_length_b     9.43359
_cell_length_c     9.43359
_cell_angle_alpha  50.96465
_cell_angle_beta   50.96465
_cell_angle_gamma  50.96465
_cell_volume       467.17957
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  S1 S 0.27379 0.27379 0.27379 1.00000
  S2 S 0.72621 0.72621 0.72621 1.00000
  S3 S 0.77479 0.77479 0.27342 1.00000
  S4 S 0.22521 0.22521 0.72658 1.00000
  S5 S 0.27342 0.77479 0.77479 1.00000
  S6 S 0.72658 0.22521 0.22521 1.00000
  S7 S 0.77479 0.27342 0.77479 1.00000
  S8 S 0.22521 0.72658 0.22521 1.00000
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