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TlAg9Au2

Alexandria ALEX

Alex-ID: agm101313669 · Space group: P6/mmm (#191)

Basic Information

Formula
TlAg9Au2
Alex-ID
agm101313669
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
228.89
ų
Cell a
9.4996
Å
Cell b
9.4996
Å
Cell c
2.9276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg9Au2
Tl
1.00 · 8.3%
Ag
9.00 · 75.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-33.9189
eV
Raw total energy
-33.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Ag7Au2 Tl2Au Ag

Computed at

2025-05-18 10:12:26

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: agm101313669).

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 agm101313669
data_agm101313669
_cell_length_a     9.49964
_cell_length_b     9.49964
_cell_length_c     2.92758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96177
_cell_volume       228.88657
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17752 0.82248 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.17743 0.35504 0.50000 1.00000
  Ag5 Ag 0.82248 0.17752 0.50000 1.00000
  Ag6 Ag 0.35504 0.17743 0.50000 1.00000
  Ag7 Ag 0.82257 0.64496 0.50000 1.00000
  Ag8 Ag 0.50000 0.00000 0.00000 1.00000
  Ag9 Ag 0.64496 0.82257 0.50000 1.00000
  Au1 Au 0.33331 0.66669 0.00000 1.00000
  Au2 Au 0.66669 0.33331 0.00000 1.00000
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