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KTl2InF6

Alexandria ALEX

Alex-ID: agm017606402 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
KTl2InF6
Alex-ID
agm017606402
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
414.65
ų
Cell a
6.3266
Å
Cell b
7.0493
Å
Cell c
9.2973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2InF6
K
2.00 · 10.0%
Tl
4.00 · 20.0%
In
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.6009
eV/atom
Corrected total energy
-86.2741
eV
Raw total energy
-86.2741
eV

Electronic Structure

Indirect band gap
4.3921
eV
Direct band gap
4.4042
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

KTl2InF6

Computed at

2025-02-02 01:53:39

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: agm017606402).

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 agm017606402
data_agm017606402
_cell_length_a     6.32664
_cell_length_b     7.04928
_cell_length_c     9.29734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.64547
_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 0.00000 0.29600 0.50000 1.00000
  K2 K 0.50000 0.70400 0.00000 1.00000
  Tl1 Tl 0.50000 0.18952 0.21220 1.00000
  Tl2 Tl 0.00000 0.81048 0.71220 1.00000
  Tl3 Tl 0.50000 0.18952 0.78780 1.00000
  Tl4 Tl 0.00000 0.81048 0.28780 1.00000
  In1 In 0.50000 0.78331 0.50000 1.00000
  In2 In 0.00000 0.21669 0.00000 1.00000
  F1 F 0.50000 0.80784 0.27295 1.00000
  F2 F 0.50000 0.80784 0.72705 1.00000
  F3 F 0.00000 0.19216 0.22705 1.00000
  F4 F 0.00000 0.19216 0.77295 1.00000
  F5 F 0.25354 0.99085 0.50000 1.00000
  F6 F 0.74646 0.99085 0.50000 1.00000
  F7 F 0.25279 0.58637 0.50000 1.00000
  F8 F 0.74721 0.58637 0.50000 1.00000
  F9 F 0.75279 0.41363 0.00000 1.00000
  F10 F 0.24721 0.41363 0.00000 1.00000
  F11 F 0.24646 0.00915 0.00000 1.00000
  F12 F 0.75354 0.00915 0.00000 1.00000
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