Navigation

HEAS Data Platform · Materials Science Database

RbTlSeBr

Alexandria ALEX

Alex-ID: agm002018577 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
RbTlSeBr
Alex-ID
agm002018577
Elements
4
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
312.79
ų
Cell a
5.7926
Å
Cell b
4.3241
Å
Cell c
12.4879
Å
α angle
90.00
°
β angle
90.00
°
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
0.2062
eV/atom
Formation energy
-0.8085
eV/atom
Corrected total energy
-23.4629
eV
Raw total energy
-23.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7832
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_797_spg38

Decomposition

Tl2Se5 Tl2Se RbBr

Computed at

2021-11-13 06:01:06.789387

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: agm002018577).

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 agm002018577
data_agm002018577
_cell_length_a     5.79258
_cell_length_b     4.32411
_cell_length_c     12.48788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.79312
_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 0.00000 0.00000 0.47027 1.00000
  Rb2 Rb 0.00000 0.50000 0.97027 1.00000
  Tl1 Tl 0.50000 0.00000 0.25511 1.00000
  Tl2 Tl 0.50000 0.50000 0.75511 1.00000
  Se1 Se 0.50000 0.00000 0.89964 1.00000
  Se2 Se 0.50000 0.50000 0.39964 1.00000
  Br1 Br 0.00000 0.00000 0.18355 1.00000
  Br2 Br 0.00000 0.50000 0.68355 1.00000
Get direct link