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K2Na(In4Pt)3

Alexandria ALEX

Alex-ID: agm004495751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Na(In4Pt)3
Alex-ID
agm004495751
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
571.68
ų
Cell a
8.6861
Å
Cell b
8.6861
Å
Cell c
8.6861
Å
α angle
71.46
°
β angle
71.46
°
γ angle
71.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na(In4Pt)3
K
2.00 · 11.1%
Na
1.00 · 5.6%
In
12.00 · 66.7%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-0.0600
eV/atom
Corrected total energy
-56.1037
eV
Raw total energy
-56.1037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

K17In41 K(NaIn3)3 In2Pt NaIn2Pt

Computed at

2022-06-20 11:53:08.417315

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: agm004495751).

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 agm004495751
data_agm004495751
_cell_length_a     8.68606
_cell_length_b     8.68606
_cell_length_c     8.68606
_cell_angle_alpha  71.45892
_cell_angle_beta   71.45892
_cell_angle_gamma  71.45892
_cell_volume       571.67568
_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 0.58869 0.58869 0.58869 1.00000
  K2 K 0.41131 0.41131 0.41131 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  In1 In 0.27000 0.27000 0.89645 1.00000
  In2 In 0.85070 0.85070 0.38133 1.00000
  In3 In 0.38133 0.85070 0.85070 1.00000
  In4 In 0.89645 0.27000 0.27000 1.00000
  In5 In 0.85070 0.38133 0.85070 1.00000
  In6 In 0.27000 0.89645 0.27000 1.00000
  In7 In 0.73000 0.73000 0.10355 1.00000
  In8 In 0.14930 0.14930 0.61867 1.00000
  In9 In 0.61867 0.14930 0.14930 1.00000
  In10 In 0.10355 0.73000 0.73000 1.00000
  In11 In 0.14930 0.61867 0.14930 1.00000
  In12 In 0.73000 0.10355 0.73000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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