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Rb2TlPbS4

Alexandria ALEX

Alex-ID: agm004870187 · Space group: Imma (#74)

Basic Information

Formula
Rb2TlPbS4
Alex-ID
agm004870187
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
458.12
ų
Cell a
8.6494
Å
Cell b
8.6494
Å
Cell c
8.7750
Å
α angle
120.27
°
β angle
120.27
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlPbS4
Rb
4.00 · 25.0%
Tl
2.00 · 12.5%
Pb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.8604
eV/atom
Corrected total energy
-62.8051
eV
Raw total energy
-57.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8886
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbTlS2 Rb3TlS3 Rb2S3 PbS

Computed at

2023-01-31 00:00:24.173383

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: agm004870187).

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 agm004870187
data_agm004870187
_cell_length_a     8.64940
_cell_length_b     8.64941
_cell_length_c     8.77497
_cell_angle_alpha  120.27194
_cell_angle_beta   120.27202
_cell_angle_gamma  90.52693
_cell_volume       458.12208
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00001 1.00000
  Pb2 Pb 1.00000 0.50000 0.49999 1.00000
  S1 S 0.20140 0.73667 0.96860 1.00000
  S2 S 0.76333 0.29861 0.53140 1.00000
  S3 S 0.23667 0.70138 0.46860 1.00000
  S4 S 0.79862 0.26333 0.03140 1.00000
  S5 S 0.76699 0.73948 0.96392 1.00000
  S6 S 0.76051 0.73301 0.53608 1.00000
  S7 S 0.23948 0.26700 0.46392 1.00000
  S8 S 0.23301 0.26052 0.03608 1.00000
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