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KTlPdF6

Alexandria ALEX

Alex-ID: agm005072226 · Space group: C2 (#5)

Basic Information

Formula
KTlPdF6
Alex-ID
agm005072226
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.64
ų
Cell a
6.3427
Å
Cell b
5.7516
Å
Cell c
5.8127
Å
α angle
86.64
°
β angle
83.69
°
γ angle
55.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlPdF6
K
1.00 · 11.1%
Tl
1.00 · 11.1%
Pd
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-2.1303
eV/atom
Corrected total energy
-36.3571
eV
Raw total energy
-36.3571
eV

Electronic Structure

Indirect band gap
1.0238
eV
Direct band gap
1.0869
eV
DOS at Fermi level
-0.0402
Total magnetisation
0.0659
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

K2PdF6 TlPdF4 TlF2

Computed at

2022-12-15 07:20:45.099529

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: agm005072226).

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 agm005072226
data_agm005072226
_cell_length_a     6.34268
_cell_length_b     5.75161
_cell_length_c     5.81273
_cell_angle_alpha  86.64493
_cell_angle_beta   83.68924
_cell_angle_gamma  55.47323
_cell_volume       173.64100
_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 0.97173 0.05311 0.00166 1.00000
  Tl1 Tl 0.31130 0.37688 0.50027 1.00000
  Pd1 Pd 0.66572 0.66757 0.50007 1.00000
  F1 F 0.99779 0.36572 0.32868 1.00000
  F2 F 0.34862 0.98599 0.67362 1.00000
  F3 F 0.63472 0.37119 0.66800 1.00000
  F4 F 0.04835 0.60828 0.78230 1.00000
  F5 F 0.35099 0.59337 0.21473 1.00000
  F6 F 0.67056 0.97793 0.33058 1.00000
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