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Rb2TlPbSe4

Alexandria ALEX

Alex-ID: agm004869643 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Rb2TlPbSe4
Alex-ID
agm004869643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
519.26
ų
Cell a
9.0171
Å
Cell b
9.0171
Å
Cell c
9.1056
Å
α angle
120.23
°
β angle
120.23
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlPbSe4
Rb
4.00 · 25.0%
Tl
2.00 · 12.5%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.5563
eV/atom
Corrected total energy
-52.8454
eV
Raw total energy
-52.8454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.9224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb3TlSe3 RbTlSe2 Rb2Se3 PbSe

Computed at

2022-07-20 18:18:02.393357

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: agm004869643).

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 agm004869643
data_agm004869643
_cell_length_a     9.01712
_cell_length_b     9.01712
_cell_length_c     9.10559
_cell_angle_alpha  120.22719
_cell_angle_beta   120.22727
_cell_angle_gamma  90.13564
_cell_volume       519.26156
_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
  Se1 Se 0.20367 0.73982 0.97151 1.00000
  Se2 Se 0.76018 0.29633 0.52849 1.00000
  Se3 Se 0.23982 0.70366 0.47151 1.00000
  Se4 Se 0.79634 0.26018 0.02849 1.00000
  Se5 Se 0.76504 0.73801 0.96523 1.00000
  Se6 Se 0.76199 0.73496 0.53477 1.00000
  Se7 Se 0.23801 0.26505 0.46523 1.00000
  Se8 Se 0.23495 0.26199 0.03477 1.00000
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