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K3H2Pt

Alexandria ALEX

Alex-ID: agm007375484 · Space group: C2/m (#12)

Basic Information

Formula
K3H2Pt
Alex-ID
agm007375484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.28
ų
Cell a
8.8069
Å
Cell b
8.8069
Å
Cell c
14.8448
Å
α angle
51.75
°
β angle
51.75
°
γ angle
24.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3H2Pt
K
6.00 · 50.0%
H
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-32.7234
eV
Raw total energy
-32.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2342_spg12

Decomposition

K2H2Pt K

Computed at

2024-04-22 02:09:50.675681

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: agm007375484).

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 agm007375484
data_agm007375484
_cell_length_a     8.80694
_cell_length_b     8.80694
_cell_length_c     14.84476
_cell_angle_alpha  51.75111
_cell_angle_beta   51.75111
_cell_angle_gamma  24.48804
_cell_volume       369.27749
_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 0.81946 0.81946 0.18736 1.00000
  K2 K 0.18054 0.18054 0.81264 1.00000
  K3 K 0.60318 0.60318 0.15813 1.00000
  K4 K 0.39682 0.39682 0.84187 1.00000
  K5 K 0.37506 0.37506 0.47032 1.00000
  K6 K 0.62494 0.62494 0.52968 1.00000
  H1 H 0.60117 0.60117 0.34970 1.00000
  H2 H 0.39883 0.39883 0.65030 1.00000
  H3 H 0.04059 0.04059 0.51526 1.00000
  H4 H 0.95941 0.95941 0.48474 1.00000
  Pt1 Pt 0.08975 0.08975 0.36601 1.00000
  Pt2 Pt 0.91025 0.91025 0.63399 1.00000
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