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KTl2Cu2F6

Alexandria ALEX

Alex-ID: agm004577720 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KTl2Cu2F6
Alex-ID
agm004577720
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.24
ų
Cell a
6.2152
Å
Cell b
6.5455
Å
Cell c
7.0539
Å
α angle
117.05
°
β angle
90.00
°
γ angle
118.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2Cu2F6
K
1.00 · 9.1%
Tl
2.00 · 18.2%
Cu
2.00 · 18.2%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.9684
eV/atom
Corrected total energy
-44.3306
eV
Raw total energy
-44.3306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.1316
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Tl2CuF4 KCuF3 TlF Cu

Computed at

2022-06-23 16:55:05.864439

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: agm004577720).

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 agm004577720
data_agm004577720
_cell_length_a     6.21524
_cell_length_b     6.54552
_cell_length_c     7.05386
_cell_angle_alpha  117.04844
_cell_angle_beta   90.00000
_cell_angle_gamma  118.34441
_cell_volume       216.23562
_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 0.50000 1.00000
  Tl1 Tl 0.71981 0.43963 0.17296 1.00000
  Tl2 Tl 0.28019 0.56037 0.82704 1.00000
  Cu1 Cu 0.94523 0.89047 0.77314 1.00000
  Cu2 Cu 0.05477 0.10953 0.22686 1.00000
  F1 F 0.75873 0.51746 0.64159 1.00000
  F2 F 0.14965 0.84956 0.16941 1.00000
  F3 F 0.30009 0.15044 0.83059 1.00000
  F4 F 0.85035 0.15044 0.83059 1.00000
  F5 F 0.69991 0.84956 0.16941 1.00000
  F6 F 0.24127 0.48254 0.35841 1.00000
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