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Tl5In2Ag

Alexandria ALEX

Alex-ID: agm005997034 · Space group: Cmcm (#63)

Basic Information

Formula
Tl5In2Ag
Alex-ID
agm005997034
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
453.63
ų
Cell a
3.5064
Å
Cell b
6.5430
Å
Cell c
20.5230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In2Ag
Tl
10.00 · 62.5%
In
4.00 · 25.0%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-39.9072
eV
Raw total energy
-39.9072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
6.7506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

In2Ag5 Tl6In In

Computed at

2023-08-21 17:14:47

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: agm005997034).

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 agm005997034
data_agm005997034
_cell_length_a     3.50641
_cell_length_b     6.54298
_cell_length_c     20.52304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.54244
_cell_volume       453.62887
_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 0.93614 0.87228 0.88916 1.00000
  Tl2 Tl 0.93614 0.87228 0.61084 1.00000
  Tl3 Tl 0.36139 0.72278 0.47251 1.00000
  Tl4 Tl 0.36139 0.72278 0.02749 1.00000
  Tl5 Tl 0.46996 0.93992 0.25000 1.00000
  Tl6 Tl 0.53004 0.06008 0.75000 1.00000
  Tl7 Tl 0.63861 0.27722 0.52749 1.00000
  Tl8 Tl 0.63861 0.27722 0.97251 1.00000
  Tl9 Tl 0.06386 0.12772 0.11084 1.00000
  Tl10 Tl 0.06386 0.12772 0.38916 1.00000
  In1 In 0.78893 0.57785 0.34233 1.00000
  In2 In 0.78893 0.57785 0.15767 1.00000
  In3 In 0.21107 0.42215 0.65767 1.00000
  In4 In 0.21107 0.42215 0.84233 1.00000
  Ag1 Ag 0.82293 0.64586 0.75000 1.00000
  Ag2 Ag 0.17707 0.35414 0.25000 1.00000
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