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Tl3Sb3Au8

Alexandria ALEX

Alex-ID: agm005688136 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Sb3Au8
Alex-ID
agm005688136
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.92
ų
Cell a
4.5230
Å
Cell b
9.2392
Å
Cell c
9.4448
Å
α angle
65.11
°
β angle
76.15
°
γ angle
75.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sb3Au8
Tl
3.00 · 21.4%
Sb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-45.8827
eV
Raw total energy
-45.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
5.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Tl2Sb2Au3 Au

Computed at

2023-06-29 11:06:29.544007

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: agm005688136).

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 agm005688136
data_agm005688136
_cell_length_a     4.52300
_cell_length_b     9.23920
_cell_length_c     9.44476
_cell_angle_alpha  65.10552
_cell_angle_beta   76.14622
_cell_angle_gamma  75.83162
_cell_volume       342.92260
_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 0.28896 0.79170 0.63037 1.00000
  Tl2 Tl 0.71104 0.20830 0.36963 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.67492 0.66951 0.98066 1.00000
  Sb3 Sb 0.32508 0.33049 0.01934 1.00000
  Au1 Au 0.10957 0.16105 0.61981 1.00000
  Au2 Au 0.89043 0.83895 0.38019 1.00000
  Au3 Au 0.86020 0.44780 0.83180 1.00000
  Au4 Au 0.13980 0.55220 0.16820 1.00000
  Au5 Au 0.51689 0.66654 0.29969 1.00000
  Au6 Au 0.48311 0.33346 0.70031 1.00000
  Au7 Au 0.38000 0.01655 0.22345 1.00000
  Au8 Au 0.62000 0.98345 0.77655 1.00000
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