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K4In5Pt3

Alexandria ALEX

Alex-ID: agm005693116 · Space group: C2/m (#12)

Basic Information

Formula
K4In5Pt3
Alex-ID
agm005693116
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.07
ų
Cell a
5.2172
Å
Cell b
8.6817
Å
Cell c
8.0700
Å
α angle
110.29
°
β angle
89.98
°
γ angle
107.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4In5Pt3
K
4.00 · 33.3%
In
5.00 · 41.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-38.0559
eV
Raw total energy
-38.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_59_spg12

Decomposition

K2In3Pt2 In2Pt K

Computed at

2023-06-29 12:17:06.751403

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: agm005693116).

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 agm005693116
data_agm005693116
_cell_length_a     5.21724
_cell_length_b     8.68168
_cell_length_c     8.06998
_cell_angle_alpha  110.28653
_cell_angle_beta   89.98348
_cell_angle_gamma  107.35065
_cell_volume       325.07337
_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 0.89925 0.79641 0.05229 1.00000
  K2 K 0.81683 0.63242 0.56128 1.00000
  K3 K 0.18317 0.36758 0.43872 1.00000
  K4 K 0.10075 0.20359 0.94771 1.00000
  In1 In 0.44446 0.88797 0.79075 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.32036 0.63700 0.20694 1.00000
  In4 In 0.67964 0.36300 0.79306 1.00000
  In5 In 0.55554 0.11203 0.20925 1.00000
  Pt1 Pt 0.71069 0.42573 0.15555 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.28931 0.57427 0.84445 1.00000
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