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Li2UInH8

Alexandria ALEX

Alex-ID: agm007259668 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li2UInH8
Alex-ID
agm007259668
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
113.87
ų
Cell a
3.3901
Å
Cell b
5.4528
Å
Cell c
6.2055
Å
α angle
89.95
°
β angle
83.06
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2UInH8
Li
2.00 · 16.7%
U
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-45.7127
eV
Raw total energy
-45.7127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.5716
Total magnetisation
1.6313
μB

Additional Information

Prototype ID

ABC2D8_506_spg2

Decomposition

U4H15 LiH9 LiH InH2

Computed at

2024-08-08 00:09:53.726162

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: agm007259668).

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 agm007259668
data_agm007259668
_cell_length_a     3.39005
_cell_length_b     5.45279
_cell_length_c     6.20554
_cell_angle_alpha  89.95225
_cell_angle_beta   83.06458
_cell_angle_gamma  89.89060
_cell_volume       113.87127
_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 0.55600 0.49978 0.28239 1.00000
  Li2 Li 0.44400 0.50022 0.71761 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45435 0.99976 0.72590 1.00000
  H2 H 0.06216 0.28642 0.24067 1.00000
  H3 H 0.93673 0.28633 0.75923 1.00000
  H4 H 0.54565 0.00024 0.27410 1.00000
  H5 H 0.93784 0.71358 0.75933 1.00000
  H6 H 0.06327 0.71367 0.24077 1.00000
  H7 H 0.49908 0.26038 0.50032 1.00000
  H8 H 0.50092 0.73962 0.49968 1.00000
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