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Rb3NaTl3Br8

Alexandria ALEX

Alex-ID: agm004684591 · Space group: R-3m (#166)

Basic Information

Formula
Rb3NaTl3Br8
Alex-ID
agm004684591
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
605.80
ų
Cell a
9.7087
Å
Cell b
9.6960
Å
Cell c
9.2914
Å
α angle
121.28
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaTl3Br8
Rb
3.00 · 20.0%
Na
1.00 · 6.7%
Tl
3.00 · 20.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.2117
eV/atom
Corrected total energy
-42.8786
eV
Raw total energy
-42.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbTlBr4 NaTl5Br7 NaBr RbBr

Computed at

2022-07-02 23:25:40.415279

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: agm004684591).

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 agm004684591
data_agm004684591
_cell_length_a     9.70868
_cell_length_b     9.69603
_cell_length_c     9.29142
_cell_angle_alpha  121.28298
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04317
_cell_volume       605.79518
_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 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.24533 0.49066 0.23718 1.00000
  Br2 Br 0.75467 0.50934 0.76282 1.00000
  Br3 Br 0.77233 0.54467 0.25724 1.00000
  Br4 Br 0.22767 0.45533 0.74276 1.00000
  Br5 Br 0.77331 0.98560 0.25649 1.00000
  Br6 Br 0.22669 0.01440 0.74351 1.00000
  Br7 Br 0.21230 0.98560 0.25649 1.00000
  Br8 Br 0.78770 0.01440 0.74351 1.00000
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