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K4Pt5

Alexandria ALEX

Alex-ID: agm005504586 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Pt5
Alex-ID
agm005504586
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.39
ų
Cell a
7.2854
Å
Cell b
7.2854
Å
Cell c
7.2854
Å
α angle
95.62
°
β angle
95.62
°
γ angle
143.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pt5
K
4.00 · 44.4%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5990
eV/atom
Formation energy
0.4052
eV/atom
Corrected total energy
-31.2021
eV
Raw total energy
-31.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6943
Total magnetisation
0.0065
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

KPt2 K

Computed at

2023-03-19 13:21:47.416134

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: agm005504586).

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 agm005504586
data_agm005504586
_cell_length_a     7.28541
_cell_length_b     7.28541
_cell_length_c     7.28541
_cell_angle_alpha  95.62499
_cell_angle_beta   95.62499
_cell_angle_gamma  143.51052
_cell_volume       218.39447
_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 0.31043 0.31043 1.00000
  K2 K 0.00000 0.68957 0.68957 1.00000
  K3 K 0.31043 0.00000 0.31043 1.00000
  K4 K 0.68957 0.00000 0.68957 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.36319 0.36319 0.72638 1.00000
  Pt3 Pt 0.36319 0.63681 0.00000 1.00000
  Pt4 Pt 0.63681 0.36319 0.00000 1.00000
  Pt5 Pt 0.63681 0.63681 0.27362 1.00000
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