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Tl3In7Bi4

Alexandria ALEX

Alex-ID: agm005704099 · Space group: C2/m (#12)

Basic Information

Formula
Tl3In7Bi4
Alex-ID
agm005704099
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.99
ų
Cell a
9.5448
Å
Cell b
9.5448
Å
Cell c
11.6506
Å
α angle
53.21
°
β angle
53.21
°
γ angle
31.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In7Bi4
Tl
3.00 · 21.4%
In
7.00 · 50.0%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-41.6865
eV
Raw total energy
-41.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.4250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Bi In Tl2Bi

Computed at

2023-07-01 12:55:59.737783

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: agm005704099).

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 agm005704099
data_agm005704099
_cell_length_a     9.54484
_cell_length_b     9.54484
_cell_length_c     11.65064
_cell_angle_alpha  53.20778
_cell_angle_beta   53.20778
_cell_angle_gamma  31.91683
_cell_volume       438.98589
_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 0.72620 0.72620 0.77077 1.00000
  Tl2 Tl 0.27380 0.27380 0.22923 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.63209 0.63209 0.49561 1.00000
  In2 In 0.48848 0.48848 0.15420 1.00000
  In3 In 0.15569 0.15569 0.04080 1.00000
  In4 In 0.36791 0.36791 0.50439 1.00000
  In5 In 0.84431 0.84431 0.95920 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.51152 0.51152 0.84580 1.00000
  Bi1 Bi 0.37332 0.37332 0.77139 1.00000
  Bi2 Bi 0.62668 0.62668 0.22861 1.00000
  Bi3 Bi 0.15355 0.15355 0.62832 1.00000
  Bi4 Bi 0.84645 0.84645 0.37168 1.00000
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