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Ba8Tl4Br

Alexandria ALEX

Alex-ID: agm097943939 · Space group: Amm2 (#38)

Basic Information

Formula
Ba8Tl4Br
Alex-ID
agm097943939
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
607.90
ų
Cell a
6.1300
Å
Cell b
10.7549
Å
Cell c
10.5974
Å
α angle
60.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Tl4Br
Ba
8.00 · 61.5%
Tl
4.00 · 30.8%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.4048
eV/atom
Corrected total energy
-31.7826
eV
Raw total energy
-31.7826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Ba2Tl BaTl BaBr2

Computed at

2025-06-02 13:37:20

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: agm097943939).

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 agm097943939
data_agm097943939
_cell_length_a     6.13002
_cell_length_b     10.75489
_cell_length_c     10.59735
_cell_angle_alpha  60.47006
_cell_angle_beta   90.00124
_cell_angle_gamma  89.99789
_cell_volume       607.90184
_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
  Ba1 Ba 0.26915 0.10649 0.23936 1.00000
  Ba2 Ba 0.26918 0.79260 0.10381 1.00000
  Ba3 Ba 0.26930 0.66246 0.66888 1.00000
  Ba4 Ba 0.26916 0.10641 0.65397 1.00000
  Ba5 Ba 0.76924 0.72652 0.39401 1.00000
  Ba6 Ba 0.76920 0.38022 0.31004 1.00000
  Ba7 Ba 0.76939 0.32653 0.83634 1.00000
  Ba8 Ba 0.76924 0.72649 0.87956 1.00000
  Tl1 Tl 0.76922 0.96178 0.01910 1.00000
  Tl2 Tl 0.26920 0.48973 0.05986 1.00000
  Tl3 Tl 0.26923 0.48964 0.45084 1.00000
  Tl4 Tl 0.76906 0.98755 0.50608 1.00000
  Br1 Br 0.26943 0.24357 0.87815 1.00000
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