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K2H5Pt2

Alexandria ALEX

Alex-ID: agm007282686 · Space group: P-1 (#2)

Basic Information

Formula
K2H5Pt2
Alex-ID
agm007282686
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.45
ų
Cell a
5.3239
Å
Cell b
5.3329
Å
Cell c
6.2888
Å
α angle
112.93
°
β angle
93.95
°
γ angle
120.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H5Pt2
K
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.2751
eV/atom
Corrected total energy
-33.0548
eV
Raw total energy
-33.0548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_491_spg2

Decomposition

K2H6Pt Pt KPt2

Computed at

2024-02-08 08:10:01

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: agm007282686).

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 agm007282686
data_agm007282686
_cell_length_a     5.32393
_cell_length_b     5.33286
_cell_length_c     6.28882
_cell_angle_alpha  112.92736
_cell_angle_beta   93.94636
_cell_angle_gamma  120.50370
_cell_volume       133.45216
_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 0.58560 0.22126 0.33140 1.00000
  K2 K 0.41440 0.77874 0.66860 1.00000
  H1 H 0.39020 0.31377 0.80034 1.00000
  H2 H 0.60980 0.68623 0.19966 1.00000
  H3 H 0.04476 0.57045 0.19891 1.00000
  H4 H 0.95524 0.42955 0.80109 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.79850 0.59771 0.99241 1.00000
  Pt2 Pt 0.20150 0.40229 0.00759 1.00000
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