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Rb2Tl2Br2O

Alexandria ALEX

Alex-ID: agm004544367 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl2Br2O
Alex-ID
agm004544367
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.01
ų
Cell a
4.6875
Å
Cell b
6.9865
Å
Cell c
8.5122
Å
α angle
71.05
°
β angle
74.02
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl2Br2O
Rb
2.00 · 28.6%
Tl
2.00 · 28.6%
Br
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-1.2153
eV/atom
Corrected total energy
-23.4791
eV
Raw total energy
-22.7768
eV

Electronic Structure

Indirect band gap
1.5764
eV
Direct band gap
2.1013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_205_spg12

Decomposition

Tl2O RbBr

Computed at

2022-06-22 23:53:15.715624

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: agm004544367).

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 agm004544367
data_agm004544367
_cell_length_a     4.68749
_cell_length_b     6.98649
_cell_length_c     8.51220
_cell_angle_alpha  71.04852
_cell_angle_beta   74.01774
_cell_angle_gamma  70.39897
_cell_volume       244.00812
_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 0.54539 0.20241 0.70681 1.00000
  Rb2 Rb 0.45461 0.79759 0.29319 1.00000
  Tl1 Tl 0.18955 0.69478 0.92612 1.00000
  Tl2 Tl 0.81045 0.30522 0.07388 1.00000
  Br1 Br 0.17137 0.28868 0.36858 1.00000
  Br2 Br 0.82863 0.71132 0.63142 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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