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Tl3(InBi)4

Alexandria ALEX

Alex-ID: agm005697082 · Space group: Immm (#71)

Basic Information

Formula
Tl3(InBi)4
Alex-ID
agm005697082
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.15
ų
Cell a
5.3461
Å
Cell b
3.4654
Å
Cell c
18.6348
Å
α angle
95.34
°
β angle
98.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(InBi)4
Tl
3.00 · 27.3%
In
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-33.4379
eV
Raw total energy
-33.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

Bi In Tl2Bi

Computed at

2023-06-29 21:21:00.907245

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: agm005697082).

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 agm005697082
data_agm005697082
_cell_length_a     5.34606
_cell_length_b     3.46541
_cell_length_c     18.63479
_cell_angle_alpha  95.33528
_cell_angle_beta   98.24696
_cell_angle_gamma  90.00006
_cell_volume       340.15200
_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 0.36240 0.86240 0.72480 1.00000
  Tl2 Tl 0.63760 0.13760 0.27520 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.26568 0.26569 0.53137 1.00000
  In2 In 0.09385 0.59385 0.18770 1.00000
  In3 In 0.90615 0.40615 0.81230 1.00000
  In4 In 0.73432 0.73431 0.46863 1.00000
  Bi1 Bi 0.81630 0.31630 0.63260 1.00000
  Bi2 Bi 0.45377 0.45377 0.90754 1.00000
  Bi3 Bi 0.54623 0.54623 0.09246 1.00000
  Bi4 Bi 0.18370 0.68370 0.36740 1.00000
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