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Tl3BiH2

Alexandria ALEX

Alex-ID: agm005666460 · Space group: P-1 (#2)

Basic Information

Formula
Tl3BiH2
Alex-ID
agm005666460
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.49
ų
Cell a
7.6340
Å
Cell b
17.9177
Å
Cell c
5.5303
Å
α angle
55.25
°
β angle
139.46
°
γ angle
93.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3BiH2
Tl
6.00 · 50.0%
Bi
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2497
eV/atom
Formation energy
0.2014
eV/atom
Corrected total energy
-32.5022
eV
Raw total energy
-32.5022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
3.0860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1813_spg2

Decomposition

Tl5Bi Tl2Bi TlH3

Computed at

2023-07-10 00:07:39.948318

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: agm005666460).

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 agm005666460
data_agm005666460
_cell_length_a     7.63403
_cell_length_b     17.91773
_cell_length_c     5.53025
_cell_angle_alpha  55.25381
_cell_angle_beta   139.45767
_cell_angle_gamma  93.39336
_cell_volume       288.49291
_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
  Tl1 Tl 0.26452 0.75192 0.96806 1.00000
  Tl2 Tl 0.73548 0.24808 0.03194 1.00000
  Tl3 Tl 0.77868 0.99617 0.52058 1.00000
  Tl4 Tl 0.27207 0.50918 0.47939 1.00000
  Tl5 Tl 0.72793 0.49082 0.52061 1.00000
  Tl6 Tl 0.22132 0.00383 0.47942 1.00000
  Bi1 Bi 0.20949 0.24847 0.03670 1.00000
  Bi2 Bi 0.79051 0.75153 0.96330 1.00000
  H1 H 0.21962 0.37799 0.75567 1.00000
  H2 H 0.52507 0.82126 0.87322 1.00000
  H3 H 0.47493 0.17874 0.12678 1.00000
  H4 H 0.78038 0.62201 0.24433 1.00000
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