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RbTl2BrO

Alexandria ALEX

Alex-ID: agm005014376 · Space group: P2_1/m (#11)

Basic Information

Formula
RbTl2BrO
Alex-ID
agm005014376
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.94
ų
Cell a
4.7805
Å
Cell b
8.5952
Å
Cell c
8.3070
Å
α angle
87.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2BrO
Rb
2.00 · 20.0%
Tl
4.00 · 40.0%
Br
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-1.0840
eV/atom
Corrected total energy
-35.5019
eV
Raw total energy
-34.0974
eV

Electronic Structure

Indirect band gap
2.0520
eV
Direct band gap
2.1356
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2001_spg11

Decomposition

Tl2O RbBr

Computed at

2022-07-04 23:29:56.359308

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: agm005014376).

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 agm005014376
data_agm005014376
_cell_length_a     4.78045
_cell_length_b     8.59521
_cell_length_c     8.30702
_cell_angle_alpha  87.26511
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.93840
_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 0.75000 0.36198 0.28263 1.00000
  Rb2 Rb 0.25000 0.63802 0.71737 1.00000
  Tl1 Tl 0.75000 0.85349 0.94994 1.00000
  Tl2 Tl 0.25000 0.14651 0.05006 1.00000
  Tl3 Tl 0.25000 0.10319 0.61270 1.00000
  Tl4 Tl 0.75000 0.89681 0.38730 1.00000
  Br1 Br 0.75000 0.34956 0.70804 1.00000
  Br2 Br 0.25000 0.65044 0.29196 1.00000
  O1 O 0.25000 0.96541 0.84732 1.00000
  O2 O 0.75000 0.03459 0.15268 1.00000
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