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Tl2AgCl3

Alexandria ALEX

Alex-ID: agm097598379 · Space group: P1 (#1)

Basic Information

Formula
Tl2AgCl3
Alex-ID
agm097598379
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.51
ų
Cell a
4.3992
Å
Cell b
4.3142
Å
Cell c
10.8068
Å
α angle
89.11
°
β angle
86.06
°
γ angle
91.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgCl3
Tl
2.00 · 33.3%
Ag
1.00 · 16.7%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-1.0838
eV/atom
Corrected total energy
-17.8483
eV
Raw total energy
-17.8483
eV

Electronic Structure

Indirect band gap
3.0957
eV
Direct band gap
3.1564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_504_spg1

Decomposition

Tl2AgCl3

Computed at

2025-04-15 00:22:58

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: agm097598379).

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 agm097598379
data_agm097598379
_cell_length_a     4.39917
_cell_length_b     4.31419
_cell_length_c     10.80676
_cell_angle_alpha  89.11405
_cell_angle_beta   86.05787
_cell_angle_gamma  91.57527
_cell_volume       204.50613
_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 0.49100 0.14567 0.29941 1.00000
  Tl2 Tl 0.92338 0.60498 0.69955 1.00000
  Ag1 Ag 0.21145 0.37598 0.99921 1.00000
  Cl1 Cl 0.00544 0.64890 0.17300 1.00000
  Cl2 Cl 0.40967 0.09075 0.82744 1.00000
  Cl3 Cl 0.45906 0.63372 0.50138 1.00000
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