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TlIn6Bi5

Alexandria ALEX

Alex-ID: agm006111357 · Space group: Immm (#71)

Basic Information

Formula
TlIn6Bi5
Alex-ID
agm006111357
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.92
ų
Cell a
3.4200
Å
Cell b
10.8599
Å
Cell c
10.8600
Å
α angle
110.27
°
β angle
98.69
°
γ angle
98.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn6Bi5
Tl
1.00 · 8.3%
Bi
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
0.0762
eV/atom
Corrected total energy
-37.4745
eV
Raw total energy
-37.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
5.7867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_158_spg71

Decomposition

Bi In Tl2Bi

Computed at

2023-08-28 22:49:11.352843

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: agm006111357).

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 agm006111357
data_agm006111357
_cell_length_a     3.42003
_cell_length_b     10.85993
_cell_length_c     10.85995
_cell_angle_alpha  110.27043
_cell_angle_beta   98.68825
_cell_angle_gamma  98.68828
_cell_volume       364.92261
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.16997 0.83003 1.00000
  Bi2 Bi 0.00000 0.33351 0.66649 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 1.00000 0.66649 0.33351 1.00000
  Bi5 Bi 0.50000 0.83003 0.16997 1.00000
  In1 In 0.24922 0.08166 0.41292 1.00000
  In2 In 0.75078 0.58708 0.91834 1.00000
  In3 In 0.76410 0.25591 0.25591 1.00000
  In4 In 0.23590 0.74409 0.74409 1.00000
  In5 In 0.24922 0.41292 0.08166 1.00000
  In6 In 0.75078 0.91834 0.58708 1.00000
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