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K3Ga8Pt3

Alexandria ALEX

Alex-ID: agm008298645 · Space group: Immm (#71)

Basic Information

Formula
K3Ga8Pt3
Alex-ID
agm008298645
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.24
ų
Cell a
8.7904
Å
Cell b
8.7904
Å
Cell c
8.7904
Å
α angle
151.17
°
β angle
97.85
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ga8Pt3
K
3.00 · 21.4%
Ga
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-49.6486
eV
Raw total energy
-49.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

KGa2Pt K2Ga3 Ga2Pt

Computed at

2024-03-06 10:46:06.624826

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: agm008298645).

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 agm008298645
data_agm008298645
_cell_length_a     8.79039
_cell_length_b     8.79039
_cell_length_c     8.79039
_cell_angle_alpha  151.16817
_cell_angle_beta   97.84547
_cell_angle_gamma  89.28145
_cell_volume       316.24150
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.78906 0.78906 0.00000 1.00000
  K3 K 0.21094 0.21094 0.00000 1.00000
  Ga1 Ga 0.30274 0.61596 0.68677 1.00000
  Ga2 Ga 0.69726 0.38404 0.31323 1.00000
  Ga3 Ga 0.92919 0.61596 0.31323 1.00000
  Ga4 Ga 0.07081 0.38404 0.68677 1.00000
  Ga5 Ga 0.51327 0.82932 0.68396 1.00000
  Ga6 Ga 0.48673 0.17068 0.31604 1.00000
  Ga7 Ga 0.14536 0.82932 0.31604 1.00000
  Ga8 Ga 0.85464 0.17068 0.68396 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.80838 0.00000 0.80838 1.00000
  Pt3 Pt 0.19162 0.00000 0.19162 1.00000
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