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Rb2LiThS4

Alexandria ALEX

Alex-ID: agm004870176 · Space group: Imma (#74)

Basic Information

Formula
Rb2LiThS4
Alex-ID
agm004870176
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
474.12
ų
Cell a
8.8779
Å
Cell b
8.8779
Å
Cell c
8.2036
Å
α angle
117.51
°
β angle
117.51
°
γ angle
94.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiThS4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
Th
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
-1.6648
eV/atom
Corrected total energy
-82.1986
eV
Raw total energy
-76.8909
eV

Electronic Structure

Indirect band gap
0.3265
eV
Direct band gap
0.4167
eV
DOS at Fermi level
-0.0373
Total magnetisation
2.0163
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb2S5 Rb2Li2ThS4 RbLiThS3 Rb2ThS3

Computed at

2022-07-17 00:46:56.496151

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: agm004870176).

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 agm004870176
data_agm004870176
_cell_length_a     8.87788
_cell_length_b     8.87788
_cell_length_c     8.20361
_cell_angle_alpha  117.51339
_cell_angle_beta   117.51348
_cell_angle_gamma  94.08738
_cell_volume       474.12101
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.99999 0.00000 1.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00001 1.00000
  Th2 Th 1.00000 0.50000 0.49999 1.00000
  S1 S 0.21904 0.69997 0.95951 1.00000
  S2 S 0.80003 0.28096 0.54049 1.00000
  S3 S 0.19997 0.71903 0.45951 1.00000
  S4 S 0.78097 0.30004 0.04049 1.00000
  S5 S 0.78215 0.71790 0.92759 1.00000
  S6 S 0.78209 0.71785 0.57241 1.00000
  S7 S 0.21790 0.28215 0.42759 1.00000
  S8 S 0.21785 0.28210 0.07241 1.00000
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