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K3Si4Pt7

Alexandria ALEX

Alex-ID: agm005694482 · Space group: C2/m (#12)

Basic Information

Formula
K3Si4Pt7
Alex-ID
agm005694482
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.33
ų
Cell a
4.0653
Å
Cell b
8.7129
Å
Cell c
8.6376
Å
α angle
82.76
°
β angle
76.39
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Si4Pt7
K
3.00 · 21.4%
Si
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-73.2157
eV
Raw total energy
-73.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

KSi2Pt3 SiPt2 K

Computed at

2023-06-29 17:29:10.042667

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: agm005694482).

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 agm005694482
data_agm005694482
_cell_length_a     4.06527
_cell_length_b     8.71287
_cell_length_c     8.63760
_cell_angle_alpha  82.76066
_cell_angle_beta   76.38925
_cell_angle_gamma  76.50907
_cell_volume       288.32870
_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 0.27362 0.22123 0.23153 1.00000
  K2 K 0.72638 0.77877 0.76847 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.63834 0.53927 0.18405 1.00000
  Si2 Si 0.36166 0.46073 0.81595 1.00000
  Si3 Si 0.89418 0.90682 0.30482 1.00000
  Si4 Si 0.10582 0.09318 0.69518 1.00000
  Pt1 Pt 0.31605 0.90340 0.46450 1.00000
  Pt2 Pt 0.48780 0.18119 0.84321 1.00000
  Pt3 Pt 0.83076 0.38671 0.95177 1.00000
  Pt4 Pt 0.68395 0.09660 0.53550 1.00000
  Pt5 Pt 0.16924 0.61329 0.04823 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.51220 0.81881 0.15679 1.00000
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