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RbTlSeBr

Alexandria ALEX

Alex-ID: agm002018567 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
RbTlSeBr
Alex-ID
agm002018567
Elements
4
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
305.97
ų
Cell a
4.3021
Å
Cell b
4.6458
Å
Cell c
15.8916
Å
α angle
90.00
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSeBr
Rb
2.00 · 25.0%
Tl
2.00 · 25.0%
Se
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-23.2833
eV
Raw total energy
-23.2833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6039
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_1028_spg44

Decomposition

Tl2Se5 Tl2Se RbBr

Computed at

2021-11-13 06:03:08.054531

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: agm002018567).

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 agm002018567
data_agm002018567
_cell_length_a     4.30213
_cell_length_b     4.64578
_cell_length_c     15.89160
_cell_angle_alpha  90.00000
_cell_angle_beta   105.56922
_cell_angle_gamma  90.00000
_cell_volume       305.96728
_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 0.12089 0.00000 0.67339 1.00000
  Rb2 Rb 0.12089 0.50000 0.17339 1.00000
  Tl1 Tl 0.88258 0.00000 0.93225 1.00000
  Tl2 Tl 0.88258 0.50000 0.43225 1.00000
  Se1 Se 0.50006 0.00000 0.05058 1.00000
  Se2 Se 0.50006 0.50000 0.55058 1.00000
  Br1 Br 0.73456 0.00000 0.28856 1.00000
  Br2 Br 0.73456 0.50000 0.78856 1.00000
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