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K2In2H5

Alexandria ALEX

Alex-ID: agm007136750 · Space group: Imma (#74)

Basic Information

Formula
K2In2H5
Alex-ID
agm007136750
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
294.35
ų
Cell a
9.5714
Å
Cell b
9.5714
Å
Cell c
9.5714
Å
α angle
144.34
°
β angle
144.63
°
γ angle
51.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In2H5
K
4.00 · 22.2%
In
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-48.6473
eV
Raw total energy
-48.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
4.7036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

KIn4 KH7 KH

Computed at

2024-01-27 17:52:15.511243

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: agm007136750).

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 agm007136750
data_agm007136750
_cell_length_a     9.57143
_cell_length_b     9.57143
_cell_length_c     9.57143
_cell_angle_alpha  144.33725
_cell_angle_beta   144.63225
_cell_angle_gamma  51.10343
_cell_volume       294.34564
_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 0.37452 0.88803 0.51351 1.00000
  K2 K 0.62548 0.11197 0.48649 1.00000
  K3 K 0.87452 0.36101 0.48649 1.00000
  K4 K 0.12548 0.63899 0.51351 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.75000 0.71238 0.96238 1.00000
  In4 In 0.25000 0.28762 0.03762 1.00000
  H1 H 0.24823 0.74823 0.00000 1.00000
  H2 H 0.25177 0.25177 0.50000 1.00000
  H3 H 0.74823 0.74823 0.50000 1.00000
  H4 H 0.75177 0.25177 0.00000 1.00000
  H5 H 0.88112 0.88421 0.00309 1.00000
  H6 H 0.11888 0.11579 0.99691 1.00000
  H7 H 0.38112 0.37804 0.99691 1.00000
  H8 H 0.61888 0.62196 0.00309 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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