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Rb3TlBr4

Alexandria ALEX

Alex-ID: agm034607923 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb3TlBr4
Alex-ID
agm034607923
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.88
ų
Cell a
8.5012
Å
Cell b
8.5012
Å
Cell c
4.9157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TlBr4
Rb
3.00 · 37.5%
Tl
1.00 · 12.5%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.5275
eV/atom
Corrected total energy
-24.1803
eV
Raw total energy
-24.1803
eV

Electronic Structure

Indirect band gap
3.8057
eV
Direct band gap
3.8057
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_652_spg12

Decomposition

Rb3TlBr4

Computed at

2024-12-10 13:46:05

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: agm034607923).

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 agm034607923
data_agm034607923
_cell_length_a     8.50119
_cell_length_b     8.50119
_cell_length_c     4.91567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49806
_cell_volume       334.88363
_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 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24482 0.24482 0.50000 1.00000
  Br2 Br 0.75518 0.75518 0.50000 1.00000
  Br3 Br 0.75276 0.24724 0.00000 1.00000
  Br4 Br 0.24724 0.75276 0.00000 1.00000
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