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K2Si12Pt7

Alexandria ALEX

Alex-ID: agm005671660 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Si12Pt7
Alex-ID
agm005671660
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
356.23
ų
Cell a
4.0358
Å
Cell b
10.0956
Å
Cell c
10.0956
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Si12Pt7
K
2.00 · 9.5%
Si
12.00 · 57.1%
Pt
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.3603
eV/atom
Corrected total energy
-117.4639
eV
Raw total energy
-117.4639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.3800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

KSi K(SiPt)4 Si

Computed at

2023-06-21 08:48:00.872702

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: agm005671660).

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 agm005671660
data_agm005671660
_cell_length_a     4.03583
_cell_length_b     10.09565
_cell_length_c     10.09564
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.23087
_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 0.25568 0.33333 0.66667 1.00000
  K2 K 0.74432 0.66667 0.33333 1.00000
  Si1 Si 0.26472 0.62929 0.07164 1.00000
  Si2 Si 0.26472 0.44235 0.37071 1.00000
  Si3 Si 0.26472 0.92836 0.55765 1.00000
  Si4 Si 0.73528 0.37071 0.92836 1.00000
  Si5 Si 0.73528 0.55765 0.62929 1.00000
  Si6 Si 0.73528 0.07164 0.44235 1.00000
  Si7 Si 0.26914 0.12783 0.26382 1.00000
  Si8 Si 0.26914 0.13600 0.87217 1.00000
  Si9 Si 0.26914 0.73618 0.86400 1.00000
  Si10 Si 0.73086 0.87217 0.73618 1.00000
  Si11 Si 0.73086 0.86400 0.12783 1.00000
  Si12 Si 0.73086 0.26382 0.13600 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.22113 0.90801 0.29965 1.00000
  Pt3 Pt 0.22113 0.39163 0.09199 1.00000
  Pt4 Pt 0.22113 0.70035 0.60837 1.00000
  Pt5 Pt 0.77887 0.09199 0.70035 1.00000
  Pt6 Pt 0.77887 0.60837 0.90801 1.00000
  Pt7 Pt 0.77887 0.29965 0.39163 1.00000
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