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Tl3Ag2Cl2F3

Alexandria ALEX

Alex-ID: agm004487698 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3Ag2Cl2F3
Alex-ID
agm004487698
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
281.64
ų
Cell a
5.0015
Å
Cell b
5.0015
Å
Cell c
11.8013
Å
α angle
102.23
°
β angle
102.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag2Cl2F3
Tl
3.00 · 30.0%
Ag
2.00 · 20.0%
Cl
2.00 · 20.0%
F
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-1.3396
eV/atom
Corrected total energy
-32.9662
eV
Raw total energy
-32.9662
eV

Electronic Structure

Indirect band gap
1.4247
eV
Direct band gap
1.7670
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

TlF AgCl

Computed at

2022-06-17 13:13:35.761382

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: agm004487698).

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 agm004487698
data_agm004487698
_cell_length_a     5.00146
_cell_length_b     5.00146
_cell_length_c     11.80125
_cell_angle_alpha  102.23395
_cell_angle_beta   102.23395
_cell_angle_gamma  90.00000
_cell_volume       281.63655
_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 0.61456 0.61456 0.22912 1.00000
  Tl2 Tl 0.38544 0.38544 0.77088 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.78918 0.78918 0.57837 1.00000
  Ag2 Ag 0.21082 0.21082 0.42163 1.00000
  Cl1 Cl 0.75000 0.25000 0.50000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
  F1 F 0.89144 0.89144 0.78288 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
  F3 F 0.10856 0.10856 0.21712 1.00000
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