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Tl2Ag5F12

Alexandria ALEX

Alex-ID: agm005642691 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ag5F12
Alex-ID
agm005642691
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.14
ų
Cell a
6.8178
Å
Cell b
6.8598
Å
Cell c
8.5209
Å
α angle
102.92
°
β angle
90.00
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag5F12
Tl
2.00 · 10.5%
Ag
5.00 · 26.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.6358
eV/atom
Corrected total energy
-67.1156
eV
Raw total energy
-67.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.5095
Total magnetisation
0.3288
μB

Additional Information

Prototype ID

A2B5C12_346_spg12

Decomposition

Ag2F3 TlAgF4 TlAg3F6

Computed at

2023-06-23 06:43:04.916126

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: agm005642691).

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 agm005642691
data_agm005642691
_cell_length_a     6.81780
_cell_length_b     6.85977
_cell_length_c     8.52087
_cell_angle_alpha  102.92004
_cell_angle_beta   89.99998
_cell_angle_gamma  119.79782
_cell_volume       334.14354
_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 0.75320 0.00000 1.00000 1.00000
  Tl2 Tl 0.24680 1.00000 0.00000 1.00000
  Ag1 Ag 0.29903 0.59807 0.62570 1.00000
  Ag2 Ag 0.29919 0.59837 0.29019 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.70081 0.40163 0.70981 1.00000
  Ag5 Ag 0.70097 0.40193 0.37430 1.00000
  F1 F 0.95891 0.91783 0.15115 1.00000
  F2 F 0.08031 0.65310 0.84738 1.00000
  F3 F 0.57280 0.65310 0.84738 1.00000
  F4 F 0.10398 0.73931 0.46925 1.00000
  F5 F 0.63533 0.73931 0.46925 1.00000
  F6 F 0.54095 0.08191 0.84942 1.00000
  F7 F 0.45905 0.91809 0.15058 1.00000
  F8 F 0.89602 0.26069 0.53075 1.00000
  F9 F 0.36467 0.26069 0.53075 1.00000
  F10 F 0.91969 0.34690 0.15262 1.00000
  F11 F 0.42720 0.34690 0.15262 1.00000
  F12 F 0.04109 0.08217 0.84885 1.00000
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