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CsCe(HoS2)4

Alexandria ALEX

Alex-ID: agm004920145 · Space group: R3m (#160)

Basic Information

Formula
CsCe(HoS2)4
Alex-ID
agm004920145
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
414.15
ų
Cell a
8.2710
Å
Cell b
8.2710
Å
Cell c
8.4658
Å
α angle
60.76
°
β angle
60.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe(HoS2)4
Cs
1.00 · 7.1%
Ce
1.00 · 7.1%
Ho
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-2.2145
eV/atom
Corrected total energy
-89.1270
eV
Raw total energy
-83.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4676
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Ce2S3 CsHo3S5 Ho2S3

Computed at

2022-07-02 15:46:56.994402

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: agm004920145).

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 agm004920145
data_agm004920145
_cell_length_a     8.27101
_cell_length_b     8.27101
_cell_length_c     8.46580
_cell_angle_alpha  60.75826
_cell_angle_beta   60.75826
_cell_angle_gamma  60.00000
_cell_volume       414.14683
_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 0.36972 0.36972 0.89084 1.00000
  Ce1 Ce 0.00482 0.00482 0.98554 1.00000
  Ho1 Ho 0.62557 0.62557 0.12329 1.00000
  Ho2 Ho 0.00435 0.48766 0.50364 1.00000
  Ho3 Ho 0.48766 0.00435 0.50364 1.00000
  Ho4 Ho 0.00435 0.00435 0.50364 1.00000
  S1 S 0.23467 0.81388 0.71678 1.00000
  S2 S 0.81388 0.23467 0.71678 1.00000
  S3 S 0.23467 0.23467 0.71678 1.00000
  S4 S 0.22675 0.22675 0.31976 1.00000
  S5 S 0.75215 0.23283 0.26288 1.00000
  S6 S 0.23283 0.75215 0.26288 1.00000
  S7 S 0.75215 0.75215 0.26288 1.00000
  S8 S 0.75644 0.75644 0.73067 1.00000
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