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K4In8H

Alexandria ALEX

Alex-ID: agm097411331 · Space group: P6/mmm (#191)

Basic Information

Formula
K4In8H
Alex-ID
agm097411331
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
424.11
ų
Cell a
10.4118
Å
Cell b
10.4118
Å
Cell c
4.5174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4In8H
K
4.00 · 30.8%
In
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-29.2624
eV
Raw total energy
-29.2624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

K17In41 KIn4 KH

Computed at

2025-06-16 02:01:37

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: agm097411331).

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 agm097411331
data_agm097411331
_cell_length_a     10.41182
_cell_length_b     10.41182
_cell_length_c     4.51741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       424.10519
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  In1 In 0.16527 0.33055 0.50000 1.00000
  In2 In 0.16527 0.83473 0.50000 1.00000
  In3 In 0.66667 0.33333 0.50000 1.00000
  In4 In 0.66945 0.83473 0.50000 1.00000
  In5 In 0.33055 0.16527 0.50000 1.00000
  In6 In 0.33333 0.66667 0.50000 1.00000
  In7 In 0.83473 0.16527 0.50000 1.00000
  In8 In 0.83473 0.66945 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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