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TlGa3Bi5

Alexandria ALEX

Alex-ID: agm072347652 · Space group: Cmmm (#65)

Basic Information

Formula
TlGa3Bi5
Alex-ID
agm072347652
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.86
ų
Cell a
5.8861
Å
Cell b
5.8861
Å
Cell c
8.8358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa3Bi5
Tl
1.00 · 11.1%
Ga
3.00 · 33.3%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
0.1174
eV/atom
Corrected total energy
-29.8026
eV
Raw total energy
-29.8026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Bi Ga Tl2Bi

Computed at

2024-09-24 08:02:36.025060

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: agm072347652).

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 agm072347652
data_agm072347652
_cell_length_a     5.88609
_cell_length_b     5.88609
_cell_length_c     8.83581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.17387
_cell_volume       269.85577
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66753 0.33247 0.81824 1.00000
  Bi3 Bi 0.33247 0.66753 0.18176 1.00000
  Bi4 Bi 0.33247 0.66753 0.81824 1.00000
  Bi5 Bi 0.66753 0.33247 0.18176 1.00000
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