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K2Tl12Pd7

Alexandria ALEX

Alex-ID: agm005669339 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2Tl12Pd7
Alex-ID
agm005669339
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
524.73
ų
Cell a
4.5001
Å
Cell b
11.6036
Å
Cell c
11.6036
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl12Pd7
K
2.00 · 9.5%
Tl
12.00 · 57.1%
Pd
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-69.5577
eV
Raw total energy
-69.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.7685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

KTl2 TlPd K(Tl3Pd)2

Computed at

2023-06-21 07:55:07.978073

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: agm005669339).

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 agm005669339
data_agm005669339
_cell_length_a     4.50010
_cell_length_b     11.60356
_cell_length_c     11.60356
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.72953
_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 0.66667 0.33333 1.00000
  Tl1 Tl 0.50000 0.89555 0.60079 1.00000
  Tl2 Tl 0.50000 0.70524 0.10445 1.00000
  Tl3 Tl 0.50000 0.39921 0.29476 1.00000
  Tl4 Tl 0.50000 0.23376 0.78403 1.00000
  Tl5 Tl 0.50000 0.55027 0.76624 1.00000
  Tl6 Tl 0.50000 0.21597 0.44973 1.00000
  Tl7 Tl 0.00000 0.04809 0.52255 1.00000
  Tl8 Tl 0.00000 0.47446 0.95191 1.00000
  Tl9 Tl 0.00000 0.47745 0.52554 1.00000
  Tl10 Tl 0.00000 0.79914 0.74951 1.00000
  Tl11 Tl 0.00000 0.95037 0.20086 1.00000
  Tl12 Tl 0.00000 0.25049 0.04963 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.06042 0.77194 1.00000
  Pd3 Pd 0.00000 0.71152 0.93958 1.00000
  Pd4 Pd 0.00000 0.22806 0.28848 1.00000
  Pd5 Pd 0.50000 0.64206 0.57122 1.00000
  Pd6 Pd 0.50000 0.92916 0.35794 1.00000
  Pd7 Pd 0.50000 0.42878 0.07084 1.00000
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