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Tl5SbAu2

Alexandria ALEX

Alex-ID: agm005997150 · Space group: Cmcm (#63)

Basic Information

Formula
Tl5SbAu2
Alex-ID
agm005997150
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
459.77
ų
Cell a
4.1229
Å
Cell b
6.8573
Å
Cell c
17.0511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5SbAu2
Tl
10.00 · 62.5%
Sb
2.00 · 12.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-45.0896
eV
Raw total energy
-45.0896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
7.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

Tl2SbAu Tl2Au Tl

Computed at

2023-09-04 05:53:18

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: agm005997150).

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 agm005997150
data_agm005997150
_cell_length_a     4.12286
_cell_length_b     6.85735
_cell_length_c     17.05110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.49460
_cell_volume       459.76868
_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 0.95538 0.91076 0.90286 1.00000
  Tl2 Tl 0.95538 0.91076 0.59714 1.00000
  Tl3 Tl 0.34162 0.68324 0.44882 1.00000
  Tl4 Tl 0.34162 0.68324 0.05118 1.00000
  Tl5 Tl 0.46881 0.93762 0.25000 1.00000
  Tl6 Tl 0.53119 0.06238 0.75000 1.00000
  Tl7 Tl 0.65838 0.31676 0.55118 1.00000
  Tl8 Tl 0.65838 0.31676 0.94882 1.00000
  Tl9 Tl 0.04462 0.08924 0.09714 1.00000
  Tl10 Tl 0.04462 0.08924 0.40286 1.00000
  Sb1 Sb 0.79161 0.58323 0.75000 1.00000
  Sb2 Sb 0.20839 0.41677 0.25000 1.00000
  Au1 Au 0.71464 0.42928 0.36658 1.00000
  Au2 Au 0.71464 0.42928 0.13342 1.00000
  Au3 Au 0.28536 0.57072 0.63342 1.00000
  Au4 Au 0.28536 0.57072 0.86658 1.00000
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