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K2AlH6Pt

Alexandria ALEX

Alex-ID: agm007407010 · Space group: I4mm (#107)

Basic Information

Formula
K2AlH6Pt
Alex-ID
agm007407010
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
129.31
ų
Cell a
6.3426
Å
Cell b
6.3365
Å
Cell c
4.9451
Å
α angle
67.11
°
β angle
66.98
°
γ angle
45.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlH6Pt
K
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-33.7544
eV
Raw total energy
-33.7544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

K3Al2H9 K2H6Pt Al2Pt

Computed at

2024-02-09 05:49:13

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: agm007407010).

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 agm007407010
data_agm007407010
_cell_length_a     6.34259
_cell_length_b     6.33652
_cell_length_c     4.94507
_cell_angle_alpha  67.10922
_cell_angle_beta   66.97969
_cell_angle_gamma  45.91108
_cell_volume       129.31088
_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 0.21785 0.21785 0.28215 1.00000
  K2 K 0.71785 0.71785 0.78215 1.00000
  Al1 Al 0.96832 0.96832 0.03168 1.00000
  H1 H 0.74291 0.26295 0.73705 1.00000
  H2 H 0.29812 0.29812 0.70188 1.00000
  H3 H 0.26295 0.74291 0.25709 1.00000
  H4 H 0.74523 0.26509 0.25477 1.00000
  H5 H 0.81352 0.81352 0.18648 1.00000
  H6 H 0.26509 0.74523 0.73491 1.00000
  Pt1 Pt 0.46423 0.46423 0.53577 1.00000
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