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Li4InH6

Alexandria ALEX

Alex-ID: agm079394153 · Space group: P1 (#1)

Basic Information

Formula
Li4InH6
Alex-ID
agm079394153
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.03
ų
Cell a
5.4788
Å
Cell b
5.4804
Å
Cell c
5.7682
Å
α angle
60.36
°
β angle
61.14
°
γ angle
63.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4InH6
Li
4.00 · 36.4%
In
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2006
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-31.5640
eV
Raw total energy
-31.5640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_90_spg8

Decomposition

InH2 LiH

Computed at

2025-05-27 02:47:09

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: agm079394153).

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 agm079394153
data_agm079394153
_cell_length_a     5.47879
_cell_length_b     5.48042
_cell_length_c     5.76820
_cell_angle_alpha  60.35720
_cell_angle_beta   61.13707
_cell_angle_gamma  63.74904
_cell_volume       127.02846
_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
  Li1 Li 0.76088 0.11308 0.82514 1.00000
  Li2 Li 0.46157 0.76925 0.93531 1.00000
  Li3 Li 0.82536 0.69300 0.33124 1.00000
  Li4 Li 0.98527 0.39258 0.90139 1.00000
  In1 In 0.28464 0.17265 0.33441 1.00000
  H1 H 0.70466 0.51699 0.71586 1.00000
  H2 H 0.21717 0.56740 0.26592 1.00000
  H3 H 0.78869 0.70924 0.01436 1.00000
  H4 H 0.33770 0.15781 0.97116 1.00000
  H5 H 0.19098 0.05950 0.73747 1.00000
  H6 H 0.69308 0.09851 0.21775 1.00000
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