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KTlAg2F6

Alexandria ALEX

Alex-ID: agm004956902 · Space group: P2_1/c (#14)

Basic Information

Formula
KTlAg2F6
Alex-ID
agm004956902
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
355.51
ų
Cell a
6.2136
Å
Cell b
6.4286
Å
Cell c
8.9008
Å
α angle
90.00
°
β angle
89.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlAg2F6
K
2.00 · 10.0%
Tl
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.9818
eV/atom
Corrected total energy
-75.0253
eV
Raw total energy
-75.0253
eV

Electronic Structure

Indirect band gap
0.9927
eV
Direct band gap
1.0583
eV
DOS at Fermi level
-0.1406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

K2TlAgF6 TlAg3F6

Computed at

2022-07-23 02:23:19.427855

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: agm004956902).

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 agm004956902
data_agm004956902
_cell_length_a     6.21362
_cell_length_b     6.42863
_cell_length_c     8.90081
_cell_angle_alpha  90.00000
_cell_angle_beta   89.27327
_cell_angle_gamma  90.00000
_cell_volume       355.51482
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00466 0.95968 0.27036 1.00000
  Ag2 Ag 0.50466 0.54032 0.77036 1.00000
  Ag3 Ag 0.99534 0.04032 0.72964 1.00000
  Ag4 Ag 0.49534 0.45968 0.22964 1.00000
  F1 F 0.30912 0.65251 0.03658 1.00000
  F2 F 0.80912 0.84749 0.53658 1.00000
  F3 F 0.69088 0.34749 0.96342 1.00000
  F4 F 0.19088 0.15251 0.46342 1.00000
  F5 F 0.35202 0.72396 0.39268 1.00000
  F6 F 0.85202 0.77604 0.89268 1.00000
  F7 F 0.64798 0.27604 0.60732 1.00000
  F8 F 0.14798 0.22396 0.10732 1.00000
  F9 F 0.87277 0.62017 0.21947 1.00000
  F10 F 0.37277 0.87983 0.71947 1.00000
  F11 F 0.12723 0.37983 0.78053 1.00000
  F12 F 0.62723 0.12017 0.28053 1.00000
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