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KH6Pt7

Alexandria ALEX

Alex-ID: agm006559481 · Space group: R3m (#160)

Basic Information

Formula
KH6Pt7
Alex-ID
agm006559481
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
182.57
ų
Cell a
5.6336
Å
Cell b
5.6336
Å
Cell c
9.2921
Å
α angle
52.70
°
β angle
52.70
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6Pt7
K
1.00 · 7.1%
H
6.00 · 42.9%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.0232
eV/atom
Corrected total energy
-63.4817
eV
Raw total energy
-63.4817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_121_spg146

Decomposition

H3Pt K2H6Pt Pt

Computed at

2024-02-28 13:12:11.484507

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: agm006559481).

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 agm006559481
data_agm006559481
_cell_length_a     5.63363
_cell_length_b     5.63363
_cell_length_c     9.29207
_cell_angle_alpha  52.70430
_cell_angle_beta   52.70430
_cell_angle_gamma  60.10037
_cell_volume       182.57056
_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 0.03230 0.03230 0.00048 1.00000
  H1 H 0.67642 0.28172 0.23191 1.00000
  H2 H 0.94641 0.47588 0.60043 1.00000
  H3 H 0.47303 0.47303 0.60399 1.00000
  H4 H 0.67577 0.67577 0.23501 1.00000
  H5 H 0.28172 0.67642 0.23191 1.00000
  H6 H 0.47588 0.94641 0.60043 1.00000
  Pt1 Pt 0.72990 0.21747 0.71107 1.00000
  Pt2 Pt 0.80340 0.29017 0.35672 1.00000
  Pt3 Pt 0.29076 0.29076 0.35660 1.00000
  Pt4 Pt 0.34838 0.34838 0.02655 1.00000
  Pt5 Pt 0.72912 0.72912 0.71131 1.00000
  Pt6 Pt 0.21747 0.72990 0.71107 1.00000
  Pt7 Pt 0.29017 0.80340 0.35672 1.00000
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