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K4Tl5Pd3

Alexandria ALEX

Alex-ID: agm005693336 · Space group: P-1 (#2)

Basic Information

Formula
K4Tl5Pd3
Alex-ID
agm005693336
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
353.91
ų
Cell a
6.3516
Å
Cell b
9.2717
Å
Cell c
9.9922
Å
α angle
122.32
°
β angle
64.95
°
γ angle
134.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Tl5Pd3
K
4.00 · 33.3%
Tl
5.00 · 41.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.1264
eV/atom
Corrected total energy
-33.3350
eV
Raw total energy
-33.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_165_spg2

Decomposition

K16Tl22Pd K10Tl7 K3(TlPd)4

Computed at

2023-06-29 13:40:16.035023

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: agm005693336).

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 agm005693336
data_agm005693336
_cell_length_a     6.35160
_cell_length_b     9.27170
_cell_length_c     9.99220
_cell_angle_alpha  122.31698
_cell_angle_beta   64.94826
_cell_angle_gamma  134.43567
_cell_volume       353.90646
_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 0.83974 0.79962 0.10285 1.00000
  K2 K 0.71523 0.56762 0.63202 1.00000
  K3 K 0.28477 0.43238 0.36798 1.00000
  K4 K 0.16026 0.20038 0.89715 1.00000
  Tl1 Tl 0.43323 0.88979 0.77033 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.09952 0.63762 0.25983 1.00000
  Tl4 Tl 0.90048 0.36238 0.74017 1.00000
  Tl5 Tl 0.56677 0.11021 0.22967 1.00000
  Pd1 Pd 0.69478 0.29959 0.03006 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.30522 0.70041 0.96994 1.00000
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