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Tl4As2Au5

Alexandria ALEX

Alex-ID: agm005663593 · Space group: P2/m (#10)

Basic Information

Formula
Tl4As2Au5
Alex-ID
agm005663593
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
274.11
ų
Cell a
4.9242
Å
Cell b
6.7242
Å
Cell c
8.2958
Å
α angle
86.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4As2Au5
Tl
4.00 · 36.4%
As
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-35.1476
eV
Raw total energy
-35.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_105_spg10

Decomposition

Tl3As2Au3 Au TlAu

Computed at

2023-06-21 09:58:55.398878

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: agm005663593).

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 agm005663593
data_agm005663593
_cell_length_a     4.92424
_cell_length_b     6.72422
_cell_length_c     8.29583
_cell_angle_alpha  86.28999
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99989
_cell_volume       274.11316
_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 0.50000 0.24616 0.60054 1.00000
  Tl2 Tl 0.50000 0.76444 0.89605 1.00000
  Tl3 Tl 0.50000 0.75384 0.39946 1.00000
  Tl4 Tl 0.50000 0.23556 0.10395 1.00000
  As1 As 0.00000 0.89534 0.63420 1.00000
  As2 As 1.00000 0.10466 0.36580 1.00000
  Au1 Au 0.00000 0.49208 0.33142 1.00000
  Au2 Au 1.00000 0.86064 0.14093 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.13936 0.85907 1.00000
  Au5 Au 1.00000 0.50792 0.66858 1.00000
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