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K(NaPt)6

Alexandria ALEX

Alex-ID: agm024272984 · Space group: Immm (#71)

Basic Information

Formula
K(NaPt)6
Alex-ID
agm024272984
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.97
ų
Cell a
7.4657
Å
Cell b
7.4657
Å
Cell c
7.4657
Å
α angle
136.70
°
β angle
100.15
°
γ angle
95.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(NaPt)6
K
1.00 · 7.7%
Na
6.00 · 46.2%
Pt
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.2280
eV/atom
Corrected total energy
-48.5079
eV
Raw total energy
-48.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

KNa2 NaPt2 Na

Computed at

2024-11-07 23:28:30.689151

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: agm024272984).

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 agm024272984
data_agm024272984
_cell_length_a     7.46568
_cell_length_b     7.46568
_cell_length_c     7.46568
_cell_angle_alpha  136.69759
_cell_angle_beta   100.14925
_cell_angle_gamma  95.51137
_cell_volume       264.96825
_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
  Na1 Na 0.84384 0.50000 0.34384 1.00000
  Na2 Na 0.15616 0.50000 0.65616 1.00000
  Na3 Na 0.16971 0.16971 0.00000 1.00000
  Na4 Na 0.83029 0.83029 0.00000 1.00000
  Na5 Na 0.32152 0.00000 0.32152 1.00000
  Na6 Na 0.67848 0.00000 0.67848 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.74301 0.24301 0.50000 1.00000
  Pt6 Pt 0.25699 0.75699 0.50000 1.00000
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