Navigation

HEAS Data Platform · Materials Science Database

Tl5Sb5Au2

Alexandria ALEX

Alex-ID: agm005652298 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Sb5Au2
Alex-ID
agm005652298
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.45
ų
Cell a
5.0802
Å
Cell b
7.6923
Å
Cell c
10.2592
Å
α angle
77.31
°
β angle
75.66
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Sb5Au2
Tl
5.00 · 41.7%
Sb
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-38.6245
eV
Raw total energy
-38.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.7470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

TlSb2Au Tl2Sb TlSbAu

Computed at

2023-06-19 09:18:18.199202

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: agm005652298).

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 agm005652298
data_agm005652298
_cell_length_a     5.08020
_cell_length_b     7.69228
_cell_length_c     10.25915
_cell_angle_alpha  77.30882
_cell_angle_beta   75.66400
_cell_angle_gamma  70.71903
_cell_volume       362.44519
_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 0.50000 0.50000 1.00000
  Tl2 Tl 0.37323 0.31677 0.93678 1.00000
  Tl3 Tl 0.31875 0.96724 0.39525 1.00000
  Tl4 Tl 0.68125 0.03276 0.60475 1.00000
  Tl5 Tl 0.62677 0.68323 0.06322 1.00000
  Sb1 Sb 0.98206 0.75125 0.28461 1.00000
  Sb2 Sb 0.23216 0.77512 0.76056 1.00000
  Sb3 Sb 0.76784 0.22488 0.23944 1.00000
  Sb4 Sb 0.01794 0.24875 0.71539 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80991 0.61507 0.76510 1.00000
  Au2 Au 0.19009 0.38493 0.23490 1.00000
Get direct link