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BaTlBr3

Alexandria ALEX

Alex-ID: agm005744729 · Space group: Cm (#8)

Basic Information

Formula
BaTlBr3
Alex-ID
agm005744729
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
411.12
ų
Cell a
4.6640
Å
Cell b
9.3718
Å
Cell c
10.2252
Å
α angle
108.64
°
β angle
103.14
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlBr3
Ba
2.00 · 20.0%
Tl
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.6249
eV/atom
Corrected total energy
-34.8644
eV
Raw total energy
-34.8644
eV

Electronic Structure

Indirect band gap
3.6648
eV
Direct band gap
3.6829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5050_spg8

Decomposition

TlBr BaBr2

Computed at

2023-07-07 13:20:41.861417

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: agm005744729).

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 agm005744729
data_agm005744729
_cell_length_a     4.66399
_cell_length_b     9.37185
_cell_length_c     10.22515
_cell_angle_alpha  108.63654
_cell_angle_beta   103.14393
_cell_angle_gamma  90.02156
_cell_volume       411.11838
_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 0.74822 0.68900 0.77666 1.00000
  Ba2 Ba 0.45888 0.17981 0.19758 1.00000
  Tl1 Tl 0.51253 0.70573 0.30396 1.00000
  Tl2 Tl 0.19085 0.16080 0.66348 1.00000
  Br1 Br 0.97978 0.43502 0.23929 1.00000
  Br2 Br 0.01421 0.99100 0.30858 1.00000
  Br3 Br 0.33734 0.60312 0.95565 1.00000
  Br4 Br 0.82860 0.05530 0.93602 1.00000
  Br5 Br 0.15840 0.78256 0.59619 1.00000
  Br6 Br 0.63886 0.33916 0.55822 1.00000
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