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Tl4In2Bi5

Alexandria ALEX

Alex-ID: agm005684020 · Space group: C2/m (#12)

Basic Information

Formula
Tl4In2Bi5
Alex-ID
agm005684020
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.57
ų
Cell a
6.6318
Å
Cell b
6.6318
Å
Cell c
10.3158
Å
α angle
66.13
°
β angle
66.13
°
γ angle
64.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4In2Bi5
Tl
4.00 · 36.4%
In
2.00 · 18.2%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-34.1100
eV
Raw total energy
-34.1100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

Bi In Tl2Bi

Computed at

2023-06-21 15:48:54.969299

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: agm005684020).

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 agm005684020
data_agm005684020
_cell_length_a     6.63184
_cell_length_b     6.63184
_cell_length_c     10.31581
_cell_angle_alpha  66.12706
_cell_angle_beta   66.12713
_cell_angle_gamma  64.08692
_cell_volume       358.56928
_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 0.29745 0.29745 0.53879 1.00000
  Tl2 Tl 0.70255 0.70255 0.46121 1.00000
  Tl3 Tl 0.69560 0.69560 0.84619 1.00000
  Tl4 Tl 0.30440 0.30440 0.15381 1.00000
  In1 In 0.17510 0.17510 0.90199 1.00000
  In2 In 0.82490 0.82490 0.09801 1.00000
  Bi1 Bi 0.71620 0.22995 0.78324 1.00000
  Bi2 Bi 0.28380 0.77005 0.21676 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.22996 0.71620 0.78324 1.00000
  Bi5 Bi 0.77004 0.28380 0.21676 1.00000
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