Navigation

HEAS Data Platform · Materials Science Database

Rb2TbTlS4

Alexandria ALEX

Alex-ID: agm004870199 · Space group: C2/c (#15)

Basic Information

Formula
Rb2TbTlS4
Alex-ID
agm004870199
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.96
ų
Cell a
8.5646
Å
Cell b
8.5646
Å
Cell c
8.4505
Å
α angle
118.60
°
β angle
118.60
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TbTlS4
Rb
4.00 · 25.0%
Tb
2.00 · 12.5%
Tl
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-1.4452
eV/atom
Corrected total energy
-74.0103
eV
Raw total energy
-68.7027
eV

Electronic Structure

Indirect band gap
0.0148
eV
Direct band gap
0.0148
eV
DOS at Fermi level
2.9714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbTlS2 RbTbS2

Computed at

2023-01-31 00:01:27.268386

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: agm004870199).

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 agm004870199
data_agm004870199
_cell_length_a     8.56462
_cell_length_b     8.56462
_cell_length_c     8.45053
_cell_angle_alpha  118.59884
_cell_angle_beta   118.59893
_cell_angle_gamma  92.24487
_cell_volume       447.96271
_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
  Tb1 Tb 0.00000 0.50000 0.00001 1.00000
  Tb2 Tb 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 0.20108 0.72160 0.95740 1.00000
  S2 S 0.77840 0.29892 0.54260 1.00000
  S3 S 0.22160 0.70107 0.45740 1.00000
  S4 S 0.79893 0.27840 0.04260 1.00000
  S5 S 0.78049 0.74448 0.97571 1.00000
  S6 S 0.75551 0.71951 0.52429 1.00000
  S7 S 0.24448 0.28050 0.47571 1.00000
  S8 S 0.21950 0.25552 0.02429 1.00000
Get direct link