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HEAS Data Platform · Materials Science Database

KTlTcF6

Alexandria ALEX

Alex-ID: agm088026751 · Space group: Cm (#8)

Basic Information

Formula
KTlTcF6
Alex-ID
agm088026751
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.08
ų
Cell a
5.4412
Å
Cell b
5.5027
Å
Cell c
11.6124
Å
α angle
95.52
°
β angle
96.65
°
γ angle
92.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlTcF6
K
2.00 · 11.1%
Tl
2.00 · 11.1%
Tc
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-2.6134
eV/atom
Corrected total energy
-91.7570
eV
Raw total energy
-91.7570
eV

Electronic Structure

Indirect band gap
1.7781
eV
Direct band gap
1.7915
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_916_spg8

Decomposition

Tl2TcF6 K2TcF6

Computed at

2025-03-15 05:48:02

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: agm088026751).

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 agm088026751
data_agm088026751
_cell_length_a     5.44120
_cell_length_b     5.50269
_cell_length_c     11.61239
_cell_angle_alpha  95.52207
_cell_angle_beta   96.65105
_cell_angle_gamma  92.88098
_cell_volume       343.08308
_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 0.07930 0.07885 0.37264 1.00000
  K2 K 0.58478 0.58224 0.87426 1.00000
  Tl1 Tl 0.03544 0.03579 0.70642 1.00000
  Tl2 Tl 0.52589 0.52886 0.20431 1.00000
  Tc1 Tc 0.05399 0.05415 0.04006 1.00000
  Tc2 Tc 0.55707 0.55693 0.54023 1.00000
  F1 F 0.80633 0.15020 0.91758 1.00000
  F2 F 0.29740 0.29680 0.99682 1.00000
  F3 F 0.15449 0.80950 0.92173 1.00000
  F4 F 0.80858 0.80957 0.07912 1.00000
  F5 F 0.31179 0.65685 0.41779 1.00000
  F6 F 0.80017 0.80621 0.50210 1.00000
  F7 F 0.66407 0.32063 0.42014 1.00000
  F8 F 0.31230 0.30613 0.57430 1.00000
  F9 F 0.79769 0.46195 0.66645 1.00000
  F10 F 0.45552 0.78869 0.66423 1.00000
  F11 F 0.29683 0.96280 0.16643 1.00000
  F12 F 0.95837 0.29385 0.16252 1.00000
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