Navigation

HEAS Data Platform · Materials Science Database

Li2InH8Se

Alexandria ALEX

Alex-ID: agm007259339 · Space group: P-1 (#2)

Basic Information

Formula
Li2InH8Se
Alex-ID
agm007259339
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.47
ų
Cell a
4.9029
Å
Cell b
5.8043
Å
Cell c
6.1110
Å
α angle
50.63
°
β angle
71.36
°
γ angle
87.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2InH8Se
Li
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2430
eV/atom
Formation energy
-0.0875
eV/atom
Corrected total energy
-37.0562
eV
Raw total energy
-37.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1916_spg2

Decomposition

InH10 InH2 Li2Se

Computed at

2024-02-08 09:47:37

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: agm007259339).

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 agm007259339
data_agm007259339
_cell_length_a     4.90288
_cell_length_b     5.80435
_cell_length_c     6.11102
_cell_angle_alpha  50.63121
_cell_angle_beta   71.35845
_cell_angle_gamma  87.31749
_cell_volume       124.47027
_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 0.03633 0.30706 0.39390 1.00000
  Li2 Li 0.96367 0.69294 0.60610 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78408 0.28626 0.76328 1.00000
  H2 H 0.48293 0.24464 0.25650 1.00000
  H3 H 0.95840 0.11021 0.24420 1.00000
  H4 H 0.21592 0.71374 0.23672 1.00000
  H5 H 0.51707 0.75536 0.74350 1.00000
  H6 H 0.04160 0.88979 0.75580 1.00000
  H7 H 0.42108 0.20919 0.17917 1.00000
  H8 H 0.57892 0.79081 0.82083 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
Get direct link