Navigation

HEAS Data Platform · Materials Science Database

K3Pt2Pb5

Alexandria ALEX

Alex-ID: agm003343751 · Space group: Ibam (#72)

Basic Information

Formula
K3Pt2Pb5
Alex-ID
agm003343751
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
668.07
ų
Cell a
7.4342
Å
Cell b
10.2695
Å
Cell c
10.2695
Å
α angle
72.45
°
β angle
68.78
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pt2Pb5
K
6.00 · 30.0%
Pt
4.00 · 20.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.1526
eV/atom
Corrected total energy
-71.1013
eV
Raw total energy
-71.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
10.2259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

KPtPb2 KPb

Computed at

2022-01-30 21:32:17.716878

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: agm003343751).

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 agm003343751
data_agm003343751
_cell_length_a     7.43415
_cell_length_b     10.26948
_cell_length_c     10.26948
_cell_angle_alpha  72.45265
_cell_angle_beta   68.77981
_cell_angle_gamma  68.77978
_cell_volume       668.06766
_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 0.25000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.00000 0.00000 1.00000
  K3 K 0.36371 0.38800 0.88458 1.00000
  K4 K 0.63629 0.61200 0.11542 1.00000
  K5 K 0.86371 0.88458 0.38800 1.00000
  K6 K 0.13629 0.11542 0.61200 1.00000
  Pt1 Pt 0.15978 0.72116 0.95928 1.00000
  Pt2 Pt 0.84022 0.27884 0.04072 1.00000
  Pt3 Pt 0.65978 0.95928 0.72116 1.00000
  Pt4 Pt 0.34022 0.04072 0.27884 1.00000
  Pb1 Pb 0.25000 0.50000 0.50000 1.00000
  Pb2 Pb 0.75000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50499 0.74501 0.74501 1.00000
  Pb4 Pb 0.99501 0.25499 0.25499 1.00000
  Pb5 Pb 0.49501 0.25499 0.25499 1.00000
  Pb6 Pb 0.00499 0.74501 0.74501 1.00000
  Pb7 Pb 0.12187 0.54189 0.21438 1.00000
  Pb8 Pb 0.87813 0.45811 0.78562 1.00000
  Pb9 Pb 0.62187 0.21438 0.54189 1.00000
  Pb10 Pb 0.37813 0.78562 0.45811 1.00000
Get direct link