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Li2Ho2H5

Alexandria ALEX

Alex-ID: agm007287572 · Space group: P-1 (#2)

Basic Information

Formula
Li2Ho2H5
Alex-ID
agm007287572
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.91
ų
Cell a
3.6253
Å
Cell b
5.2601
Å
Cell c
6.2545
Å
α angle
64.93
°
β angle
89.77
°
γ angle
87.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho2H5
Li
2.00 · 22.2%
Ho
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.4952
eV/atom
Corrected total energy
-33.6406
eV
Raw total energy
-33.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_239_spg12

Decomposition

HoH2 Li LiH

Computed at

2024-10-22 07:57:57.919626

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: agm007287572).

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 agm007287572
data_agm007287572
_cell_length_a     3.62529
_cell_length_b     5.26013
_cell_length_c     6.25449
_cell_angle_alpha  64.93055
_cell_angle_beta   89.76941
_cell_angle_gamma  87.44440
_cell_volume       107.91212
_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 0.22495 0.97703 0.70190 1.00000
  Li2 Li 0.77505 0.02297 0.29810 1.00000
  Ho1 Ho 0.23970 0.56924 0.22828 1.00000
  Ho2 Ho 0.76030 0.43076 0.77172 1.00000
  H1 H 0.75445 0.40293 0.13069 1.00000
  H2 H 0.24555 0.59707 0.86931 1.00000
  H3 H 0.26150 0.35329 0.61336 1.00000
  H4 H 0.73850 0.64671 0.38664 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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