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Cs4LaTb3S8

Alexandria ALEX

Alex-ID: agm047349656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4LaTb3S8
Alex-ID
agm047349656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
489.13
ų
Cell a
9.4080
Å
Cell b
9.4080
Å
Cell c
9.4080
Å
α angle
52.78
°
β angle
52.78
°
γ angle
52.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4LaTb3S8
Cs
4.00 · 25.0%
La
1.00 · 6.3%
Tb
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.1728
eV/atom
Corrected total energy
-90.0344
eV
Raw total energy
-84.7267
eV

Electronic Structure

Indirect band gap
2.2300
eV
Direct band gap
2.2300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsTbS2 CsLaS2

Computed at

2025-04-01 21:51:07

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: agm047349656).

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 agm047349656
data_agm047349656
_cell_length_a     9.40798
_cell_length_b     9.40798
_cell_length_c     9.40798
_cell_angle_alpha  52.78220
_cell_angle_beta   52.78220
_cell_angle_gamma  52.78220
_cell_volume       489.12615
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  S1 S 0.71793 0.23285 0.23285 1.00000
  S2 S 0.23285 0.71793 0.23285 1.00000
  S3 S 0.27281 0.27281 0.27281 1.00000
  S4 S 0.23285 0.23285 0.71793 1.00000
  S5 S 0.76715 0.76715 0.28207 1.00000
  S6 S 0.72719 0.72719 0.72719 1.00000
  S7 S 0.76715 0.28207 0.76715 1.00000
  S8 S 0.28207 0.76715 0.76715 1.00000
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