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Ba4TlSe8

Alexandria ALEX

Alex-ID: agm097973402 · Space group: P1 (#1)

Basic Information

Formula
Ba4TlSe8
Alex-ID
agm097973402
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
438.83
ų
Cell a
4.5003
Å
Cell b
10.6126
Å
Cell c
11.0014
Å
α angle
123.36
°
β angle
90.14
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlSe8
Ba
4.00 · 30.8%
Tl
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-1.2101
eV/atom
Corrected total energy
-53.7136
eV
Raw total energy
-53.7136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.1022
Total magnetisation
0.2238
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

BaSe2 Ba(TlSe)2

Computed at

2025-06-18 17:52:17

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: agm097973402).

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 agm097973402
data_agm097973402
_cell_length_a     4.50029
_cell_length_b     10.61261
_cell_length_c     11.00138
_cell_angle_alpha  123.36239
_cell_angle_beta   90.13935
_cell_angle_gamma  90.17401
_cell_volume       438.83090
_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 0.00526 0.90892 0.06201 1.00000
  Ba2 Ba 0.99473 0.01222 0.57563 1.00000
  Ba3 Ba 0.99777 0.48143 0.08682 1.00000
  Ba4 Ba 0.99726 0.49201 0.55234 1.00000
  Tl1 Tl 0.51578 0.08070 0.91991 1.00000
  Se1 Se 0.50931 0.17467 0.27066 1.00000
  Se2 Se 0.49203 0.26669 0.81181 1.00000
  Se3 Se 0.49380 0.73657 0.35486 1.00000
  Se4 Se 0.50068 0.69550 0.82332 1.00000
  Se5 Se 0.49840 0.42302 0.29007 1.00000
  Se6 Se 0.49675 0.22900 0.52618 1.00000
  Se7 Se 0.50239 0.71714 0.09712 1.00000
  Se8 Se 0.49584 0.78213 0.62927 1.00000
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