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Be(Tl3Br4)2

Alexandria ALEX

Alex-ID: agm072928451 · Space group: R-3 (#148)

Basic Information

Formula
Be(Tl3Br4)2
Alex-ID
agm072928451
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
827.11
ų
Cell a
9.7228
Å
Cell b
9.7228
Å
Cell c
9.7228
Å
α angle
103.54
°
β angle
103.54
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(Tl3Br4)2
Be
1.00 · 6.7%
Tl
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.7671
eV/atom
Corrected total energy
-42.8131
eV
Raw total energy
-42.8131
eV

Electronic Structure

Indirect band gap
3.1462
eV
Direct band gap
3.1749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_121_spg148

Decomposition

BeTlBr3 TlBr

Computed at

2024-10-05 11:46:43.585177

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: agm072928451).

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 agm072928451
data_agm072928451
_cell_length_a     9.72281
_cell_length_b     9.72281
_cell_length_c     9.72281
_cell_angle_alpha  103.54317
_cell_angle_beta   103.54317
_cell_angle_gamma  103.54317
_cell_volume       827.10970
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.43473 0.85033 0.63147 1.00000
  Tl2 Tl 0.85033 0.63147 0.43473 1.00000
  Tl3 Tl 0.63147 0.43473 0.85033 1.00000
  Tl4 Tl 0.56527 0.14967 0.36853 1.00000
  Tl5 Tl 0.14967 0.36853 0.56527 1.00000
  Tl6 Tl 0.36853 0.56527 0.14967 1.00000
  Br1 Br 0.84118 0.84118 0.84118 1.00000
  Br2 Br 0.15882 0.15882 0.15882 1.00000
  Br3 Br 0.83686 0.39442 0.61703 1.00000
  Br4 Br 0.39442 0.61703 0.83686 1.00000
  Br5 Br 0.61703 0.83686 0.39442 1.00000
  Br6 Br 0.16314 0.60558 0.38297 1.00000
  Br7 Br 0.60558 0.38297 0.16314 1.00000
  Br8 Br 0.38297 0.16314 0.60558 1.00000
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