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Rb3Na(TlBr3)2

Alexandria ALEX

Alex-ID: agm004597184 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Na(TlBr3)2
Alex-ID
agm004597184
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.35
ų
Cell a
8.3131
Å
Cell b
8.3131
Å
Cell c
8.2561
Å
α angle
99.71
°
β angle
99.71
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na(TlBr3)2
Rb
3.00 · 25.0%
Na
1.00 · 8.3%
Tl
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.4065
eV/atom
Corrected total energy
-35.8697
eV
Raw total energy
-35.8697
eV

Electronic Structure

Indirect band gap
3.5017
eV
Direct band gap
3.5026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb3TlBr4 RbTlBr2 NaBr

Computed at

2022-06-28 01:21:36.691691

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: agm004597184).

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 agm004597184
data_agm004597184
_cell_length_a     8.31306
_cell_length_b     8.31306
_cell_length_c     8.25611
_cell_angle_alpha  99.71046
_cell_angle_beta   99.71046
_cell_angle_gamma  119.96486
_cell_volume       465.34759
_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 0.17123 0.82877 0.50000 1.00000
  Rb2 Rb 0.82877 0.17123 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33482 0.66518 0.00000 1.00000
  Tl2 Tl 0.66518 0.33482 0.00000 1.00000
  Br1 Br 0.92307 0.60815 0.76863 1.00000
  Br2 Br 0.76404 0.76404 0.23224 1.00000
  Br3 Br 0.07693 0.39185 0.23137 1.00000
  Br4 Br 0.60815 0.92307 0.76863 1.00000
  Br5 Br 0.23596 0.23596 0.76776 1.00000
  Br6 Br 0.39185 0.07693 0.23137 1.00000
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