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Tl2Ag3

Alexandria ALEX

Alex-ID: agm005506659 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl2Ag3
Alex-ID
agm005506659
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
227.53
ų
Cell a
13.8659
Å
Cell b
12.9347
Å
Cell c
5.5336
Å
α angle
87.73
°
β angle
68.77
°
γ angle
23.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag3
Tl
4.00 · 40.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
0.1477
eV/atom
Corrected total energy
-25.0958
eV
Raw total energy
-25.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.1213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_127_spg43

Decomposition

Ag Tl

Computed at

2023-03-19 17:23:15.550186

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: agm005506659).

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 agm005506659
data_agm005506659
_cell_length_a     13.86587
_cell_length_b     12.93468
_cell_length_c     5.53356
_cell_angle_alpha  87.73248
_cell_angle_beta   68.76650
_cell_angle_gamma  23.50102
_cell_volume       227.53490
_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 0.34071 0.54447 0.16413 1.00000
  Tl2 Tl 0.95069 0.16413 0.54447 1.00000
  Tl3 Tl 0.70553 0.90929 0.29931 1.00000
  Tl4 Tl 0.08587 0.29931 0.90929 1.00000
  Ag1 Ag 0.31159 0.50116 0.69482 1.00000
  Ag2 Ag 0.49243 0.69482 0.50116 1.00000
  Ag3 Ag 0.74884 0.93841 0.75757 1.00000
  Ag4 Ag 0.55518 0.75757 0.93841 1.00000
  Ag5 Ag 0.90458 0.09542 0.09542 1.00000
  Ag6 Ag 0.15458 0.34542 0.34542 1.00000
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