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TbCe4Ho3S8

Alexandria ALEX

Alex-ID: agm046589587 · Space group: R-3m (#166)

Basic Information

Formula
TbCe4Ho3S8
Alex-ID
agm046589587
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.23
ų
Cell a
7.9583
Å
Cell b
7.9583
Å
Cell c
7.9583
Å
α angle
59.36
°
β angle
59.36
°
γ angle
59.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe4Ho3S8
Tb
1.00 · 6.3%
Ce
4.00 · 25.0%
Ho
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.3574
eV/atom
Corrected total energy
-112.8420
eV
Raw total energy
-107.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3698
Total magnetisation
2.6983
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce2HoS3 Tb2CeS3 CeHo2S3

Computed at

2024-12-30 04:00:59

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: agm046589587).

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 agm046589587
data_agm046589587
_cell_length_a     7.95835
_cell_length_b     7.95835
_cell_length_c     7.95835
_cell_angle_alpha  59.36069
_cell_angle_beta   59.36069
_cell_angle_gamma  59.36069
_cell_volume       351.22641
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  S1 S 0.74686 0.24400 0.74686 1.00000
  S2 S 0.74686 0.74686 0.24400 1.00000
  S3 S 0.75456 0.75456 0.75456 1.00000
  S4 S 0.24400 0.74686 0.74686 1.00000
  S5 S 0.75600 0.25314 0.25314 1.00000
  S6 S 0.24544 0.24544 0.24544 1.00000
  S7 S 0.25314 0.25314 0.75600 1.00000
  S8 S 0.25314 0.75600 0.25314 1.00000
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