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TlAg2F3

Alexandria ALEX

Alex-ID: agm005668794 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TlAg2F3
Alex-ID
agm005668794
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
234.23
ų
Cell a
6.2787
Å
Cell b
6.2787
Å
Cell c
6.5002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg2F3
Tl
2.00 · 16.7%
Ag
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.4425
eV/atom
Corrected total energy
-41.9706
eV
Raw total energy
-41.9706
eV

Electronic Structure

Indirect band gap
1.7234
eV
Direct band gap
1.7563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1173_spg36

Decomposition

TlAg3F6 Ag2F Tl3AgF6

Computed at

2023-09-02 22:37:05.781464

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: agm005668794).

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 agm005668794
data_agm005668794
_cell_length_a     6.27874
_cell_length_b     6.27874
_cell_length_c     6.50017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.93019
_cell_volume       234.22614
_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 0.23886 0.23886 0.43379 1.00000
  Tl2 Tl 0.76114 0.76114 0.93379 1.00000
  Ag1 Ag 0.97297 0.68678 0.53586 1.00000
  Ag2 Ag 0.68678 0.97297 0.53586 1.00000
  Ag3 Ag 0.02703 0.31322 0.03586 1.00000
  Ag4 Ag 0.31322 0.02703 0.03586 1.00000
  F1 F 0.03212 0.67046 0.17595 1.00000
  F2 F 0.67046 0.03212 0.17595 1.00000
  F3 F 0.96788 0.32954 0.67595 1.00000
  F4 F 0.32954 0.96788 0.67595 1.00000
  F5 F 0.44109 0.44109 0.05459 1.00000
  F6 F 0.55891 0.55891 0.55459 1.00000
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