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K2Pt3

Alexandria ALEX

Alex-ID: agm012562891 · Space group: R-3m (#166)

Basic Information

Formula
K2Pt3
Alex-ID
agm012562891
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.47
ų
Cell a
10.2538
Å
Cell b
10.2538
Å
Cell c
10.2538
Å
α angle
25.70
°
β angle
25.70
°
γ angle
25.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pt3
K
2.00 · 40.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-21.1270
eV
Raw total energy
-21.1270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8347
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

A2B3_3880_spg2

Decomposition

KPt2 K

Computed at

2025-01-26 04:22:36

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: agm012562891).

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 agm012562891
data_agm012562891
_cell_length_a     10.25384
_cell_length_b     10.25384
_cell_length_c     10.25384
_cell_angle_alpha  25.69609
_cell_angle_beta   25.69609
_cell_angle_gamma  25.69609
_cell_volume       178.47498
_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 0.57685 0.57685 0.57685 1.00000
  K2 K 0.42315 0.42315 0.42315 1.00000
  Pt1 Pt 0.32300 0.32300 0.32300 1.00000
  Pt2 Pt 0.67700 0.67700 0.67700 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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