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Tl3Bi2Au3

Alexandria ALEX

Alex-ID: agm005576262 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tl3Bi2Au3
Alex-ID
agm005576262
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
943.27
ų
Cell a
7.8016
Å
Cell b
8.3871
Å
Cell c
14.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Bi2Au3
Tl
12.00 · 37.5%
Bi
8.00 · 25.0%
Au
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-99.6062
eV
Raw total energy
-99.6062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0650
eV
DOS at Fermi level
5.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_189_spg62

Decomposition

Tl2Au TlBiAu BiAu

Computed at

2023-06-05 16:26:22.818522

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: agm005576262).

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 agm005576262
data_agm005576262
_cell_length_a     7.80159
_cell_length_b     8.38710
_cell_length_c     14.41587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       943.26972
_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 0.14306 0.50716 0.40126 1.00000
  Tl2 Tl 0.64306 0.99284 0.59874 1.00000
  Tl3 Tl 0.85694 0.49284 0.90126 1.00000
  Tl4 Tl 0.35694 0.00716 0.09874 1.00000
  Tl5 Tl 0.85694 0.49284 0.59874 1.00000
  Tl6 Tl 0.35694 0.00716 0.40126 1.00000
  Tl7 Tl 0.14306 0.50716 0.09874 1.00000
  Tl8 Tl 0.64306 0.99284 0.90126 1.00000
  Tl9 Tl 0.50526 0.29962 0.25000 1.00000
  Tl10 Tl 0.00526 0.20038 0.75000 1.00000
  Tl11 Tl 0.49474 0.70038 0.75000 1.00000
  Tl12 Tl 0.99474 0.79962 0.25000 1.00000
  Bi1 Bi 0.91229 0.11255 0.39466 1.00000
  Bi2 Bi 0.41229 0.38745 0.60534 1.00000
  Bi3 Bi 0.08771 0.88745 0.89466 1.00000
  Bi4 Bi 0.58771 0.61255 0.10534 1.00000
  Bi5 Bi 0.08771 0.88745 0.60534 1.00000
  Bi6 Bi 0.58771 0.61255 0.39466 1.00000
  Bi7 Bi 0.91229 0.11255 0.10534 1.00000
  Bi8 Bi 0.41229 0.38745 0.89466 1.00000
  Au1 Au 0.12297 0.25903 0.25000 1.00000
  Au2 Au 0.62297 0.24097 0.75000 1.00000
  Au3 Au 0.87703 0.74097 0.75000 1.00000
  Au4 Au 0.37703 0.75903 0.25000 1.00000
  Au5 Au 0.61589 0.27425 0.45540 1.00000
  Au6 Au 0.11589 0.22575 0.54460 1.00000
  Au7 Au 0.38411 0.72575 0.95540 1.00000
  Au8 Au 0.88411 0.77425 0.04460 1.00000
  Au9 Au 0.38411 0.72575 0.54460 1.00000
  Au10 Au 0.88411 0.77425 0.45540 1.00000
  Au11 Au 0.61589 0.27425 0.04460 1.00000
  Au12 Au 0.11589 0.22575 0.95540 1.00000
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