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Tl2Sn5Au3

Alexandria ALEX

Alex-ID: agm005608784 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tl2Sn5Au3
Alex-ID
agm005608784
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
511.19
ų
Cell a
4.7162
Å
Cell b
7.7066
Å
Cell c
14.2610
Å
α angle
90.00
°
β angle
99.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn5Au3
Tl
4.00 · 20.0%
Sn
10.00 · 50.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.1132
eV/atom
Corrected total energy
-71.4218
eV
Raw total energy
-71.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_330_spg36

Decomposition

Tl(Sn2Au)2 SnAu Tl

Computed at

2023-06-25 12:39:35.317686

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: agm005608784).

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 agm005608784
data_agm005608784
_cell_length_a     4.71619
_cell_length_b     7.70664
_cell_length_c     14.26096
_cell_angle_alpha  90.00000
_cell_angle_beta   99.51776
_cell_angle_gamma  90.00000
_cell_volume       511.19374
_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 0.47646 0.76271 0.95291 1.00000
  Tl2 Tl 0.17261 0.71056 0.34521 1.00000
  Tl3 Tl 0.82739 0.21056 0.65479 1.00000
  Tl4 Tl 0.52354 0.26271 0.04709 1.00000
  Sn1 Sn 0.40178 0.38413 0.80357 1.00000
  Sn2 Sn 0.29270 0.49678 0.58540 1.00000
  Sn3 Sn 0.70730 0.99678 0.41460 1.00000
  Sn4 Sn 0.12047 0.27059 0.24094 1.00000
  Sn5 Sn 0.29345 0.92340 0.58690 1.00000
  Sn6 Sn 0.95249 0.10862 0.90499 1.00000
  Sn7 Sn 0.70655 0.42340 0.41310 1.00000
  Sn8 Sn 0.87953 0.77059 0.75906 1.00000
  Sn9 Sn 0.04751 0.60862 0.09501 1.00000
  Sn10 Sn 0.59822 0.88413 0.19643 1.00000
  Au1 Au 0.77741 0.70687 0.55482 1.00000
  Au2 Au 0.60669 0.50968 0.21338 1.00000
  Au3 Au 0.05199 0.99147 0.10397 1.00000
  Au4 Au 0.22259 0.20687 0.44518 1.00000
  Au5 Au 0.94801 0.49147 0.89603 1.00000
  Au6 Au 0.39331 0.00968 0.78662 1.00000
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