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Tl2Sb2Au5

Alexandria ALEX

Alex-ID: agm005565367 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Sb2Au5
Alex-ID
agm005565367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.77
ų
Cell a
4.7191
Å
Cell b
8.1940
Å
Cell c
7.1454
Å
α angle
70.41
°
β angle
70.72
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sb2Au5
Tl
2.00 · 22.2%
Sb
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-29.3683
eV
Raw total energy
-29.3683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_214_spg12

Decomposition

Tl2Sb2Au3 Au

Computed at

2023-06-03 07:23:43.239379

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: agm005565367).

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 agm005565367
data_agm005565367
_cell_length_a     4.71908
_cell_length_b     8.19397
_cell_length_c     7.14537
_cell_angle_alpha  70.40544
_cell_angle_beta   70.71792
_cell_angle_gamma  73.26411
_cell_volume       240.76672
_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 0.35464 0.33580 0.95492 1.00000
  Tl2 Tl 0.64536 0.66420 0.04508 1.00000
  Sb1 Sb 0.13452 0.16986 0.56109 1.00000
  Sb2 Sb 0.86548 0.83014 0.43891 1.00000
  Au1 Au 0.38980 0.96713 0.25327 1.00000
  Au2 Au 0.61020 0.03287 0.74673 1.00000
  Au3 Au 0.09821 0.51626 0.28733 1.00000
  Au4 Au 0.90179 0.48374 0.71267 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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