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Rb4Tb3YS8

Alexandria ALEX

Alex-ID: agm044757699 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Tb3YS8
Alex-ID
agm044757699
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
446.98
ų
Cell a
9.0311
Å
Cell b
9.0311
Å
Cell c
9.0311
Å
α angle
53.93
°
β angle
53.93
°
γ angle
53.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tb3YS8
Rb
4.00 · 25.0%
Tb
3.00 · 18.8%
Y
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1876
eV/atom
Corrected total energy
-92.2515
eV
Raw total energy
-86.9438
eV

Electronic Structure

Indirect band gap
2.3058
eV
Direct band gap
2.3058
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Rb3Tb2YS6 RbTbS2

Computed at

2024-08-25 00:10:56.863653

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: agm044757699).

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 agm044757699
data_agm044757699
_cell_length_a     9.03106
_cell_length_b     9.03106
_cell_length_c     9.03106
_cell_angle_alpha  53.93074
_cell_angle_beta   53.93074
_cell_angle_gamma  53.93074
_cell_volume       446.98249
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  S1 S 0.73047 0.73047 0.23145 1.00000
  S2 S 0.73047 0.23145 0.73047 1.00000
  S3 S 0.76912 0.76912 0.76912 1.00000
  S4 S 0.23145 0.73047 0.73047 1.00000
  S5 S 0.76855 0.26953 0.26953 1.00000
  S6 S 0.23088 0.23088 0.23088 1.00000
  S7 S 0.26953 0.76855 0.26953 1.00000
  S8 S 0.26953 0.26953 0.76855 1.00000
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