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Tl2Ag5Cl12

Alexandria ALEX

Alex-ID: agm005642963 · Space group: P-1 (#2)

Basic Information

Formula
Tl2Ag5Cl12
Alex-ID
agm005642963
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
549.73
ų
Cell a
7.8391
Å
Cell b
9.1830
Å
Cell c
8.3129
Å
α angle
102.19
°
β angle
103.76
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag5Cl12
Tl
2.00 · 10.5%
Ag
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.8753
eV/atom
Corrected total energy
-50.6659
eV
Raw total energy
-50.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_280_spg2

Decomposition

Tl2Ag4Cl9 TlCl3 Ag3Cl4

Computed at

2023-06-23 04:27:11.084594

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: agm005642963).

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 agm005642963
data_agm005642963
_cell_length_a     7.83912
_cell_length_b     9.18305
_cell_length_c     8.31295
_cell_angle_alpha  102.18689
_cell_angle_beta   103.76465
_cell_angle_gamma  100.92427
_cell_volume       549.72754
_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 0.24596 0.99657 0.99336 1.00000
  Tl2 Tl 0.75404 0.00343 0.00664 1.00000
  Ag1 Ag 0.75140 0.49818 0.49284 1.00000
  Ag2 Ag 0.55879 0.84496 0.33168 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.44121 0.15504 0.66832 1.00000
  Ag5 Ag 0.24860 0.50182 0.50716 1.00000
  Cl1 Cl 0.94058 0.77860 0.96059 1.00000
  Cl2 Cl 0.84354 0.03571 0.32475 1.00000
  Cl3 Cl 0.33585 0.03175 0.31689 1.00000
  Cl4 Cl 0.97886 0.55107 0.30879 1.00000
  Cl5 Cl 0.47611 0.56700 0.32682 1.00000
  Cl6 Cl 0.55536 0.21538 0.03363 1.00000
  Cl7 Cl 0.44464 0.78462 0.96637 1.00000
  Cl8 Cl 0.02114 0.44893 0.69121 1.00000
  Cl9 Cl 0.52389 0.43300 0.67318 1.00000
  Cl10 Cl 0.15646 0.96429 0.67525 1.00000
  Cl11 Cl 0.66415 0.96825 0.68311 1.00000
  Cl12 Cl 0.05942 0.22140 0.03941 1.00000
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