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Li6HO2

Alexandria ALEX

Alex-ID: agm097656083 · Space group: Pmm2 (#25)

Basic Information

Formula
Li6HO2
Alex-ID
agm097656083
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
111.07
ų
Cell a
3.7964
Å
Cell b
3.8278
Å
Cell c
7.6430
Å
α angle
90.03
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6HO2
Li
6.00 · 66.7%
H
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-1.3389
eV/atom
Corrected total energy
-36.6890
eV
Raw total energy
-35.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6616
eV
DOS at Fermi level
1.2045
Total magnetisation
0.8940
μB

Additional Information

Prototype ID

AB2C6_129_spg123

Decomposition

Li2O Li LiH

Computed at

2025-04-07 00:01:59

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: agm097656083).

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 agm097656083
data_agm097656083
_cell_length_a     3.79643
_cell_length_b     3.82776
_cell_length_c     7.64299
_cell_angle_alpha  90.03077
_cell_angle_beta   90.03496
_cell_angle_gamma  89.98889
_cell_volume       111.06667
_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 0.11278 0.37931 0.95418 1.00000
  Li2 Li 0.60992 0.85936 0.46745 1.00000
  Li3 Li 0.61188 0.85530 0.92178 1.00000
  Li4 Li 0.11187 0.88765 0.19460 1.00000
  Li5 Li 0.11058 0.81084 0.69452 1.00000
  Li6 Li 0.10919 0.38173 0.43423 1.00000
  H1 H 0.61174 0.54820 0.69416 1.00000
  O1 O 0.11193 0.88764 0.94181 1.00000
  O2 O 0.11012 0.88997 0.44727 1.00000
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