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Tl2AgAu9

Alexandria ALEX

Alex-ID: agm101199723 · Space group: C2 (#5)

Basic Information

Formula
Tl2AgAu9
Alex-ID
agm101199723
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
248.44
ų
Cell a
3.0254
Å
Cell b
9.1602
Å
Cell c
9.1570
Å
α angle
101.76
°
β angle
90.14
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgAu9
Tl
2.00 · 16.7%
Ag
1.00 · 8.3%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-36.6432
eV
Raw total energy
-36.6432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1639
eV
DOS at Fermi level
2.8953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

AgAu6 Au TlAu

Computed at

2025-05-18 10:45:48

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: agm101199723).

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 agm101199723
data_agm101199723
_cell_length_a     3.02541
_cell_length_b     9.16015
_cell_length_c     9.15697
_cell_angle_alpha  101.75559
_cell_angle_beta   90.13586
_cell_angle_gamma  89.84798
_cell_volume       248.44497
_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 0.05076 0.63492 0.23332 1.00000
  Tl2 Tl 0.96602 0.23272 0.63500 1.00000
  Ag1 Ag 0.99834 0.08637 0.08615 1.00000
  Au1 Au 0.49753 0.98116 0.31828 1.00000
  Au2 Au 0.99923 0.54016 0.88327 1.00000
  Au3 Au 0.99768 0.49804 0.49838 1.00000
  Au4 Au 0.49905 0.31802 0.98037 1.00000
  Au5 Au 0.49616 0.01728 0.80999 1.00000
  Au6 Au 0.49799 0.29577 0.29529 1.00000
  Au7 Au 0.50207 0.81027 0.01761 1.00000
  Au8 Au 0.99711 0.88282 0.53981 1.00000
  Au9 Au 0.49806 0.70247 0.70252 1.00000
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