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Rb2AcTlS4

Alexandria ALEX

Alex-ID: agm004860171 · Space group: C2/c (#15)

Basic Information

Formula
Rb2AcTlS4
Alex-ID
agm004860171
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
501.87
ų
Cell a
8.8278
Å
Cell b
8.8278
Å
Cell c
8.9813
Å
α angle
118.76
°
β angle
118.76
°
γ angle
92.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AcTlS4
Rb
4.00 · 25.0%
Ac
2.00 · 12.5%
Tl
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-1.4662
eV/atom
Corrected total energy
-73.2983
eV
Raw total energy
-67.9906
eV

Electronic Structure

Indirect band gap
0.3981
eV
Direct band gap
0.3981
eV
DOS at Fermi level
-0.1343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbTlS2 RbAcS2

Computed at

2023-01-31 00:04:18.408218

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: agm004860171).

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 agm004860171
data_agm004860171
_cell_length_a     8.82783
_cell_length_b     8.82783
_cell_length_c     8.98127
_cell_angle_alpha  118.75780
_cell_angle_beta   118.75789
_cell_angle_gamma  92.58623
_cell_volume       501.86610
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 0.00000 1.00000 1.00000
  S1 S 0.21323 0.72896 0.96300 1.00000
  S2 S 0.77103 0.28678 0.53700 1.00000
  S3 S 0.22896 0.71321 0.46300 1.00000
  S4 S 0.78679 0.27104 0.03701 1.00000
  S5 S 0.79697 0.78023 0.99313 1.00000
  S6 S 0.71976 0.70303 0.50687 1.00000
  S7 S 0.28023 0.29698 0.49313 1.00000
  S8 S 0.20302 0.21977 0.00687 1.00000
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