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K2Ga3Pt2

Alexandria ALEX

Alex-ID: agm003304568 · Space group: C2/m (#12)

Basic Information

Formula
K2Ga3Pt2
Alex-ID
agm003304568
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.75
ų
Cell a
4.1845
Å
Cell b
7.1664
Å
Cell c
6.5321
Å
α angle
71.27
°
β angle
108.65
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ga3Pt2
K
2.00 · 28.6%
Ga
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-26.6651
eV
Raw total energy
-26.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

K2Ga3Pt2

Computed at

2022-02-03 16:55:47.654080

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: agm003304568).

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 agm003304568
data_agm003304568
_cell_length_a     4.18445
_cell_length_b     7.16640
_cell_length_c     6.53206
_cell_angle_alpha  71.26547
_cell_angle_beta   108.65459
_cell_angle_gamma  107.05644
_cell_volume       171.74586
_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 0.64258 0.76815 0.51524 1.00000
  K2 K 0.35742 0.23185 0.48476 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.83030 0.56368 0.09801 1.00000
  Ga3 Ga 0.16970 0.43632 0.90199 1.00000
  Pt1 Pt 0.61564 0.20976 0.01899 1.00000
  Pt2 Pt 0.38436 0.79024 0.98101 1.00000
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