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LiH3IN

Alexandria ALEX

Alex-ID: agm005285859 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiH3IN
Alex-ID
agm005285859
Elements
4
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
203.90
ų
Cell a
6.2832
Å
Cell b
4.4822
Å
Cell c
7.5734
Å
α angle
72.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH3IN
Li
2.00 · 16.7%
H
6.00 · 50.0%
I
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8211
eV/atom
Corrected total energy
-52.1247
eV
Raw total energy
-52.1247
eV

Electronic Structure

Indirect band gap
3.9108
eV
Direct band gap
3.9108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_825_spg4

Decomposition

LiH3IN

Computed at

2023-04-21 15:04:05.439318

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: agm005285859).

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 agm005285859
data_agm005285859
_cell_length_a     6.28321
_cell_length_b     4.48223
_cell_length_c     7.57341
_cell_angle_alpha  72.94152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.90466
_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 0.26092 0.32491 0.84990 1.00000
  Li2 Li 0.76092 0.67509 0.15010 1.00000
  H1 H 0.48907 0.65079 0.56601 1.00000
  H2 H 0.98907 0.34921 0.43399 1.00000
  H3 H 0.63445 0.37912 0.70611 1.00000
  H4 H 0.13445 0.62088 0.29389 1.00000
  H5 H 0.47653 0.29409 0.55562 1.00000
  H6 H 0.97653 0.70591 0.44438 1.00000
  I1 I 0.48756 0.15620 0.18747 1.00000
  I2 I 0.98756 0.84380 0.81253 1.00000
  N1 N 0.48648 0.42307 0.64705 1.00000
  N2 N 0.98648 0.57693 0.35295 1.00000
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