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K2H3Pt2

Alexandria ALEX

Alex-ID: agm007249374 · Space group: C2 (#5)

Basic Information

Formula
K2H3Pt2
Alex-ID
agm007249374
Elements
3
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
145.13
ų
Cell a
5.8940
Å
Cell b
5.8940
Å
Cell c
5.3976
Å
α angle
107.23
°
β angle
107.23
°
γ angle
55.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H3Pt2
K
2.00 · 28.6%
H
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.2773
eV/atom
Corrected total energy
-26.0407
eV
Raw total energy
-26.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_208_spg12

Decomposition

K2H4Pt K2H6Pt KPt2

Computed at

2024-03-26 03:12:16.075767

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: agm007249374).

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 agm007249374
data_agm007249374
_cell_length_a     5.89398
_cell_length_b     5.89398
_cell_length_c     5.39756
_cell_angle_alpha  107.22816
_cell_angle_beta   107.22816
_cell_angle_gamma  55.20719
_cell_volume       145.12892
_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 0.29485 0.35159 0.27372 1.00000
  K2 K 0.64841 0.70515 0.72628 1.00000
  H1 H 0.18688 0.81312 0.00000 1.00000
  H2 H 0.06065 0.16185 0.57152 1.00000
  H3 H 0.83815 0.93935 0.42848 1.00000
  Pt1 Pt 0.98801 0.01220 0.24591 1.00000
  Pt2 Pt 0.98780 0.01199 0.75409 1.00000
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