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Cs4Ho3ThS8

Alexandria ALEX

Alex-ID: agm004729263 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Ho3ThS8
Alex-ID
agm004729263
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
472.86
ų
Cell a
8.2138
Å
Cell b
9.3783
Å
Cell c
8.2184
Å
α angle
116.02
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ho3ThS8
Cs
4.00 · 25.0%
Ho
3.00 · 18.8%
Th
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-2.1156
eV/atom
Corrected total energy
-91.4536
eV
Raw total energy
-86.1459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Cs2ThS3 CsHoS2 ThS

Computed at

2023-02-12 09:47:02.310208

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: agm004729263).

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 agm004729263
data_agm004729263
_cell_length_a     8.21383
_cell_length_b     9.37825
_cell_length_c     8.21844
_cell_angle_alpha  116.01603
_cell_angle_beta   119.98144
_cell_angle_gamma  90.00000
_cell_volume       472.85916
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22960 0.68310 0.95381 1.00000
  S2 S 0.22958 0.68315 0.45915 1.00000
  S3 S 0.27329 0.32010 0.54657 1.00000
  S4 S 0.72421 0.68310 0.95381 1.00000
  S5 S 0.27579 0.31690 0.04619 1.00000
  S6 S 0.72671 0.67990 0.45343 1.00000
  S7 S 0.77042 0.31685 0.54085 1.00000
  S8 S 0.77040 0.31690 0.04619 1.00000
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