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TlAgCl2

Alexandria ALEX

Alex-ID: agm005586599 · Space group: Pnma (#62)

Basic Information

Formula
TlAgCl2
Alex-ID
agm005586599
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
455.61
ų
Cell a
4.3206
Å
Cell b
7.4408
Å
Cell c
14.1718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgCl2
Tl
4.00 · 25.0%
Ag
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0295
eV/atom
Corrected total energy
-47.3727
eV
Raw total energy
-47.3727
eV

Electronic Structure

Indirect band gap
2.7082
eV
Direct band gap
2.9127
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

TlAgCl2

Computed at

2023-07-11 21:56:35.874015

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: agm005586599).

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 agm005586599
data_agm005586599
_cell_length_a     4.32059
_cell_length_b     7.44085
_cell_length_c     14.17181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.60755
_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 0.75000 0.11976 0.14170 1.00000
  Tl2 Tl 0.25000 0.88024 0.85830 1.00000
  Tl3 Tl 0.75000 0.61976 0.35830 1.00000
  Tl4 Tl 0.25000 0.38024 0.64170 1.00000
  Ag1 Ag 0.25000 0.59857 0.10490 1.00000
  Ag2 Ag 0.25000 0.09857 0.39510 1.00000
  Ag3 Ag 0.75000 0.40143 0.89510 1.00000
  Ag4 Ag 0.75000 0.90143 0.60490 1.00000
  Cl1 Cl 0.75000 0.22527 0.47469 1.00000
  Cl2 Cl 0.25000 0.77473 0.52531 1.00000
  Cl3 Cl 0.75000 0.72527 0.02531 1.00000
  Cl4 Cl 0.25000 0.27473 0.97469 1.00000
  Cl5 Cl 0.75000 0.11564 0.74680 1.00000
  Cl6 Cl 0.25000 0.38436 0.24680 1.00000
  Cl7 Cl 0.75000 0.61564 0.75320 1.00000
  Cl8 Cl 0.25000 0.88436 0.25320 1.00000
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