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K2Si3Pt5

Alexandria ALEX

Alex-ID: agm005630516 · Space group: Ibam (#72)

Basic Information

Formula
K2Si3Pt5
Alex-ID
agm005630516
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
381.47
ų
Cell a
6.0538
Å
Cell b
8.6651
Å
Cell c
8.6651
Å
α angle
67.84
°
β angle
110.54
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Si3Pt5
K
4.00 · 20.0%
Si
6.00 · 30.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.4929
eV/atom
Corrected total energy
-107.6847
eV
Raw total energy
-107.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0989
eV
DOS at Fermi level
7.3997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

KSi2Pt3 SiPt2 K

Computed at

2023-06-25 08:28:28.447943

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: agm005630516).

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 agm005630516
data_agm005630516
_cell_length_a     6.05380
_cell_length_b     8.66510
_cell_length_c     8.66510
_cell_angle_alpha  67.83814
_cell_angle_beta   110.54285
_cell_angle_gamma  110.54286
_cell_volume       381.47184
_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 0.86440 0.62602 0.10361 1.00000
  K2 K 0.36439 0.10361 0.62602 1.00000
  K3 K 0.13560 0.37398 0.89639 1.00000
  K4 K 0.63561 0.89639 0.37398 1.00000
  Si1 Si 0.61394 0.48359 0.74405 1.00000
  Si2 Si 0.11394 0.74405 0.48359 1.00000
  Si3 Si 0.38606 0.51641 0.25595 1.00000
  Si4 Si 0.88606 0.25595 0.51641 1.00000
  Si5 Si 0.25000 0.99999 0.00001 1.00000
  Si6 Si 0.75000 0.00001 0.99999 1.00000
  Pt1 Pt 0.61475 0.23168 0.99676 1.00000
  Pt2 Pt 0.11475 0.99676 0.23169 1.00000
  Pt3 Pt 0.38525 0.76832 0.00324 1.00000
  Pt4 Pt 0.88525 0.00324 0.76831 1.00000
  Pt5 Pt 0.97231 0.72187 0.72193 1.00000
  Pt6 Pt 0.02769 0.27813 0.27807 1.00000
  Pt7 Pt 0.75000 0.49989 0.50011 1.00000
  Pt8 Pt 0.25000 0.50011 0.49989 1.00000
  Pt9 Pt 0.52769 0.27808 0.27813 1.00000
  Pt10 Pt 0.47231 0.72192 0.72187 1.00000
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