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Li2In2H7

Alexandria ALEX

Alex-ID: agm006328482 · Space group: P1 (#1)

Basic Information

Formula
Li2In2H7
Alex-ID
agm006328482
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.88
ų
Cell a
4.2014
Å
Cell b
5.4048
Å
Cell c
5.8769
Å
α angle
83.27
°
β angle
81.55
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In2H7
H
7.00 · 63.6%
Li
2.00 · 18.2%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-31.8732
eV
Raw total energy
-31.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1242_spg2

Decomposition

LiH9 InH2 LiH

Computed at

2023-12-31 14:43:31

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: agm006328482).

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 agm006328482
data_agm006328482
_cell_length_a     4.20143
_cell_length_b     5.40485
_cell_length_c     5.87694
_cell_angle_alpha  83.26975
_cell_angle_beta   81.55276
_cell_angle_gamma  96.67856
_cell_volume       129.88002
_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
  H1 H 0.19631 0.58086 0.07651 1.00000
  H2 H 0.76606 0.86358 0.13949 1.00000
  H3 H 0.72962 0.41953 0.88735 1.00000
  H4 H 0.15955 0.09297 0.73786 1.00000
  H5 H 0.24676 0.09461 0.24957 1.00000
  H6 H 0.73279 0.36736 0.40504 1.00000
  H7 H 0.25136 0.63787 0.56527 1.00000
  Li1 Li 0.99911 0.74244 0.83835 1.00000
  Li2 Li 0.91262 0.24069 0.13869 1.00000
  In1 In 0.66145 0.18027 0.68856 1.00000
  In2 In 0.34471 0.77979 0.27329 1.00000
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