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Ce4Ho3TmS8

Alexandria ALEX

Alex-ID: agm079082348 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Ho3TmS8
Alex-ID
agm079082348
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.37
ų
Cell a
7.8936
Å
Cell b
7.8936
Å
Cell c
7.8936
Å
α angle
60.07
°
β angle
60.07
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ho3TmS8
Ce
4.00 · 25.0%
Ho
3.00 · 18.8%
Tm
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-2.3480
eV/atom
Corrected total energy
-112.5308
eV
Raw total energy
-107.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0350
Total magnetisation
2.5890
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ce3Ho(TmS3)2 Ce2HoS3 CeHo2S3

Computed at

2025-01-10 08:19:46

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: agm079082348).

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 agm079082348
data_agm079082348
_cell_length_a     7.89358
_cell_length_b     7.89358
_cell_length_c     7.89358
_cell_angle_alpha  60.07461
_cell_angle_beta   60.07461
_cell_angle_gamma  60.07461
_cell_volume       348.36990
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74417 0.26450 0.74417 1.00000
  S2 S 0.25583 0.73550 0.25583 1.00000
  S3 S 0.26450 0.74417 0.74417 1.00000
  S4 S 0.73550 0.25583 0.25583 1.00000
  S5 S 0.74417 0.74417 0.26450 1.00000
  S6 S 0.25583 0.25583 0.73550 1.00000
  S7 S 0.25437 0.25437 0.25437 1.00000
  S8 S 0.74563 0.74563 0.74563 1.00000
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