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LiHO

Alexandria ALEX

Alex-ID: agm080536094 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
LiHO
Alex-ID
agm080536094
Elements
3
Sites
12
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
109.39
ų
Cell a
3.9175
Å
Cell b
4.5372
Å
Cell c
6.1543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHO
Li
4.00 · 33.3%
H
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-1.7927
eV/atom
Corrected total energy
-61.9598
eV
Raw total energy
-59.1506
eV

Electronic Structure

Indirect band gap
4.6411
eV
Direct band gap
4.6411
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_303_spg62

Decomposition

LiHO

Computed at

2025-03-13 04:33:08

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: agm080536094).

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 agm080536094
data_agm080536094
_cell_length_a     3.91750
_cell_length_b     4.53720
_cell_length_c     6.15434
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00034
_cell_angle_gamma  89.99893
_cell_volume       109.39018
_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 0.92821 0.34798 0.64807 1.00000
  Li2 Li 0.23846 0.84797 0.85193 1.00000
  Li3 Li 0.42823 0.15204 0.35192 1.00000
  Li4 Li 0.73843 0.65204 0.14810 1.00000
  H1 H 0.71014 0.16260 0.00822 1.00000
  H2 H 0.95650 0.83740 0.50823 1.00000
  H3 H 0.21017 0.33740 0.99177 1.00000
  H4 H 0.45653 0.66259 0.49176 1.00000
  O1 O 0.63053 0.52389 0.43795 1.00000
  O2 O 0.53615 0.02392 0.06205 1.00000
  O3 O 0.13050 0.97609 0.56203 1.00000
  O4 O 0.03615 0.47609 0.93797 1.00000
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