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K3Ga5Pt3

Alexandria ALEX

Alex-ID: agm005686718 · Space group: P-62m (#189)

Basic Information

Formula
K3Ga5Pt3
Alex-ID
agm005686718
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
326.32
ų
Cell a
6.3011
Å
Cell b
7.7330
Å
Cell c
7.7330
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ga5Pt3
K
3.00 · 27.3%
Ga
5.00 · 45.5%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.3850
eV/atom
Corrected total energy
-40.9524
eV
Raw total energy
-40.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_63_spg189

Decomposition

KGa2Pt K2Ga3Pt2

Computed at

2023-06-22 22:45:00.659739

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: agm005686718).

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 agm005686718
data_agm005686718
_cell_length_a     6.30111
_cell_length_b     7.73305
_cell_length_c     7.73304
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99996
_cell_volume       326.32379
_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 1.00000 0.66679 0.00000 1.00000
  K2 K 0.00000 0.00000 0.66679 1.00000
  K3 K 0.00000 0.33321 0.33321 1.00000
  Ga1 Ga 0.50000 0.66667 0.33333 1.00000
  Ga2 Ga 0.50000 0.33333 0.66667 1.00000
  Ga3 Ga 0.50000 0.28392 0.00000 1.00000
  Ga4 Ga 0.50000 0.71608 0.71608 1.00000
  Ga5 Ga 0.50000 0.00000 0.28392 1.00000
  Pt1 Pt 0.50000 0.64642 0.00000 1.00000
  Pt2 Pt 0.50000 0.35358 0.35358 1.00000
  Pt3 Pt 0.50000 0.00000 0.64642 1.00000
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