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Tl3AgF5

Alexandria ALEX

Alex-ID: agm072437013 · Space group: P1 (#1)

Basic Information

Formula
Tl3AgF5
Alex-ID
agm072437013
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.40
ų
Cell a
3.8007
Å
Cell b
7.6035
Å
Cell c
7.1414
Å
α angle
111.02
°
β angle
92.39
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3AgF5
Tl
3.00 · 33.3%
Ag
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-1.7934
eV/atom
Corrected total energy
-33.1935
eV
Raw total energy
-33.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_249_spg189

Decomposition

Tl3F5 Ag

Computed at

2024-09-24 07:28:28.619973

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: agm072437013).

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 agm072437013
data_agm072437013
_cell_length_a     3.80067
_cell_length_b     7.60354
_cell_length_c     7.14139
_cell_angle_alpha  111.02108
_cell_angle_beta   92.38840
_cell_angle_gamma  90.64927
_cell_volume       192.39759
_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 0.00762 0.48245 0.46204 1.00000
  Tl2 Tl 0.81135 0.00312 0.51216 1.00000
  Tl3 Tl 0.52101 0.55940 0.98966 1.00000
  Ag1 Ag 0.04197 0.01026 0.98360 1.00000
  F1 F 0.56101 0.93236 0.17688 1.00000
  F2 F 0.02757 0.70358 0.80264 1.00000
  F3 F 0.02289 0.32041 0.10583 1.00000
  F4 F 0.50467 0.66667 0.41773 1.00000
  F5 F 0.50192 0.32177 0.54948 1.00000
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