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Tl(AgAu)3

Alexandria ALEX

Alex-ID: agm005404064 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Tl(AgAu)3
Alex-ID
agm005404064
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
430.37
ų
Cell a
7.5500
Å
Cell b
7.5500
Å
Cell c
7.5500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AgAu)3
Tl
2.00 · 14.3%
Au
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5062
eV/atom
Formation energy
0.4584
eV/atom
Corrected total energy
-35.0872
eV
Raw total energy
-35.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

AgAu Ag2Au Tl2Au

Computed at

2022-10-02 13:33:42

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: agm005404064).

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 agm005404064
data_agm005404064
_cell_length_a     7.55001
_cell_length_b     7.55001
_cell_length_c     7.55001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.36984
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.25000 1.00000
  Au3 Au 0.50000 0.75000 0.00000 1.00000
  Au4 Au 0.75000 0.00000 0.50000 1.00000
  Au5 Au 0.00000 0.50000 0.75000 1.00000
  Au6 Au 0.50000 0.25000 0.00000 1.00000
  Ag1 Ag 0.00000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00000 0.75000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.75000 1.00000
  Ag4 Ag 0.75000 0.50000 0.00000 1.00000
  Ag5 Ag 0.50000 0.00000 0.25000 1.00000
  Ag6 Ag 0.25000 0.50000 0.00000 1.00000
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