Tl3(In2Bi)4

Alexandria ALEX

Alex-ID: agm005704495 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Tl3(In2Bi)4

Alex-ID

agm005704495

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

953.71

Å³

Cell a

11.0487

Cell b

11.0487

Cell c

11.0487

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl3(In2Bi)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0791

eV/atom

Formation energy

0.0653

eV/atom

Corrected total energy

-87.6001

Raw total energy

-87.6001

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0180

DOS at Fermi level

18.0903

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Bi In Tl2Bi

Computed at

2023-06-29 18:29:00.401648

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: agm005704495).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704495
data_agm005704495
_cell_length_a     11.04867
_cell_length_b     11.04867
_cell_length_c     11.04867
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       953.70745
_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 0.70690 0.70690 0.29310 1.00000
  Tl2 Tl 0.29310 0.29310 0.70690 1.00000
  Tl3 Tl 0.70690 0.29310 0.29310 1.00000
  Tl4 Tl 0.29310 0.70690 0.70690 1.00000
  Tl5 Tl 0.70690 0.29310 0.70690 1.00000
  Tl6 Tl 0.29310 0.70690 0.29310 1.00000
  In1 In 0.64219 0.11927 0.11927 1.00000
  In2 In 0.35781 0.88073 0.88073 1.00000
  In3 In 0.11927 0.11927 0.64219 1.00000
  In4 In 0.11927 0.11927 0.11927 1.00000
  In5 In 0.88073 0.88073 0.35781 1.00000
  In6 In 0.88073 0.88073 0.88073 1.00000
  In7 In 0.11927 0.64219 0.11927 1.00000
  In8 In 0.88073 0.35781 0.88073 1.00000
  In9 In 0.01470 0.32843 0.32843 1.00000
  In10 In 0.98530 0.67157 0.67157 1.00000
  In11 In 0.32843 0.32843 0.01470 1.00000
  In12 In 0.32843 0.32843 0.32843 1.00000
  In13 In 0.67157 0.67157 0.98530 1.00000
  In14 In 0.67157 0.67157 0.67157 1.00000
  In15 In 0.32843 0.01470 0.32843 1.00000
  In16 In 0.67157 0.98530 0.67157 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.50000 0.50000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
  Bi7 Bi 0.00000 0.50000 0.00000 1.00000
  Bi8 Bi 0.50000 0.50000 0.50000 1.00000

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