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K3Pt7Pb2

Alexandria ALEX

Alex-ID: agm024913686 · Space group: R-3m (#166)

Basic Information

Formula
K3Pt7Pb2
Alex-ID
agm024913686
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.12
ų
Cell a
9.4767
Å
Cell b
9.4767
Å
Cell c
9.4767
Å
α angle
35.78
°
β angle
35.78
°
γ angle
35.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pt7Pb2
K
3.00 · 25.0%
Pt
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.1015
eV/atom
Corrected total energy
-54.5578
eV
Raw total energy
-54.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

KPtPb2 KPt2 PtPb

Computed at

2025-05-16 16:03:10

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: agm024913686).

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 agm024913686
data_agm024913686
_cell_length_a     9.47672
_cell_length_b     9.47672
_cell_length_c     9.47672
_cell_angle_alpha  35.77956
_cell_angle_beta   35.77956
_cell_angle_gamma  35.77956
_cell_volume       260.11869
_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 0.00000 0.00000 1.00000
  K2 K 0.14082 0.14082 0.14082 1.00000
  K3 K 0.85918 0.85918 0.85918 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.08510 0.58320 0.58320 1.00000
  Pt3 Pt 0.58320 0.58320 0.08510 1.00000
  Pt4 Pt 0.58320 0.08510 0.58320 1.00000
  Pt5 Pt 0.91490 0.41680 0.41680 1.00000
  Pt6 Pt 0.41680 0.91490 0.41680 1.00000
  Pt7 Pt 0.41680 0.41680 0.91490 1.00000
  Pb1 Pb 0.33298 0.33298 0.33298 1.00000
  Pb2 Pb 0.66702 0.66702 0.66702 1.00000
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