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Tl5(BiH)2

Alexandria ALEX

Alex-ID: agm005565809 · Space group: Ima2 (#46)

Basic Information

Formula
Tl5(BiH)2
Alex-ID
agm005565809
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
504.15
ų
Cell a
6.4884
Å
Cell b
6.9644
Å
Cell c
12.1294
Å
α angle
106.68
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(BiH)2
Tl
10.00 · 55.6%
Bi
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
0.1566
eV/atom
Corrected total energy
-49.3268
eV
Raw total energy
-49.3268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1197
eV
DOS at Fermi level
5.7075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_660_spg46

Decomposition

Tl5Bi Tl2Bi TlH3

Computed at

2023-06-02 20:14:10.228345

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: agm005565809).

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 agm005565809
data_agm005565809
_cell_length_a     6.48837
_cell_length_b     6.96444
_cell_length_c     12.12941
_cell_angle_alpha  106.68335
_cell_angle_beta   105.51361
_cell_angle_gamma  89.99997
_cell_volume       504.14851
_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 0.33741 0.92529 0.84002 1.00000
  Tl2 Tl 0.49739 0.07471 0.15998 1.00000
  Tl3 Tl 0.83741 0.41473 0.84002 1.00000
  Tl4 Tl 0.99739 0.58527 0.15998 1.00000
  Tl5 Tl 0.04102 0.16153 0.29249 1.00000
  Tl6 Tl 0.74853 0.83847 0.70751 1.00000
  Tl7 Tl 0.54102 0.63096 0.29249 1.00000
  Tl8 Tl 0.24853 0.36904 0.70751 1.00000
  Tl9 Tl 0.68395 0.40793 0.50000 1.00000
  Tl10 Tl 0.18395 0.59207 0.50000 1.00000
  Bi1 Bi 0.97167 1.00000 1.00000 1.00000
  Bi2 Bi 0.47168 0.50000 1.00000 1.00000
  Bi3 Bi 0.41044 0.01614 0.50000 1.00000
  Bi4 Bi 0.91044 0.98386 0.50000 1.00000
  H1 H 0.48728 0.19421 0.00098 1.00000
  H2 H 0.48631 0.80579 0.99903 1.00000
  H3 H 0.98728 0.30676 0.00097 1.00000
  H4 H 0.98631 0.69324 0.99903 1.00000
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