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Ba2Tl(SeBr)2

Alexandria ALEX

Alex-ID: agm004540947 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Tl(SeBr)2
Alex-ID
agm004540947
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.51
ų
Cell a
5.5815
Å
Cell b
5.5815
Å
Cell c
9.3633
Å
α angle
107.34
°
β angle
107.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl(SeBr)2
Ba
2.00 · 28.6%
Tl
1.00 · 14.3%
Se
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-1.4841
eV/atom
Corrected total energy
-26.9272
eV
Raw total energy
-26.9272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

BaSe2 Ba(TlSe)2 BaBr2

Computed at

2022-06-23 01:14:33.118132

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: agm004540947).

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 agm004540947
data_agm004540947
_cell_length_a     5.58147
_cell_length_b     5.58147
_cell_length_c     9.36329
_cell_angle_alpha  107.34054
_cell_angle_beta   107.34054
_cell_angle_gamma  90.00000
_cell_volume       264.51417
_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 0.37962 0.37962 0.75924 1.00000
  Ba2 Ba 0.62038 0.62038 0.24076 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.19210 0.19210 0.38420 1.00000
  Br2 Br 0.80790 0.80790 0.61580 1.00000
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