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Li6InH2

Alexandria ALEX

Alex-ID: agm097585345 · Space group: Pm (#6)

Basic Information

Formula
Li6InH2
Alex-ID
agm097585345
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
143.41
ų
Cell a
3.8214
Å
Cell b
4.7748
Å
Cell c
7.8600
Å
α angle
89.45
°
β angle
89.91
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6InH2
Li
6.00 · 66.7%
In
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-22.2571
eV
Raw total energy
-22.2571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2508
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C6_60_spg2

Decomposition

Li7In2 Li13In3 LiH

Computed at

2025-04-06 23:13:24

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: agm097585345).

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 agm097585345
data_agm097585345
_cell_length_a     3.82141
_cell_length_b     4.77484
_cell_length_c     7.86001
_cell_angle_alpha  89.44919
_cell_angle_beta   89.91000
_cell_angle_gamma  90.08556
_cell_volume       143.41150
_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 0.94508 0.89175 0.03147 1.00000
  Li2 Li 0.44300 0.38107 0.54816 1.00000
  Li3 Li 0.94379 0.38038 0.32834 1.00000
  Li4 Li 0.94444 0.44954 0.80470 1.00000
  Li5 Li 0.44400 0.88065 0.27972 1.00000
  Li6 Li 0.44608 0.90752 0.81507 1.00000
  In1 In 0.44450 0.38363 0.07998 1.00000
  H1 H 0.94628 0.84913 0.79458 1.00000
  H2 H 0.94284 0.37634 0.56799 1.00000
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