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Li(HoH4)2

Alexandria ALEX

Alex-ID: agm090902701 · Space group: Immm (#71)

Basic Information

Formula
Li(HoH4)2
Alex-ID
agm090902701
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.53
ų
Cell a
6.1613
Å
Cell b
6.1613
Å
Cell c
6.1613
Å
α angle
146.29
°
β angle
128.47
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HoH4)2
Li
1.00 · 9.1%
Ho
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-41.5317
eV
Raw total energy
-41.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_450_spg12

Decomposition

HoH11 HoH3 LiH

Computed at

2025-05-28 04:54:03

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: agm090902701).

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 agm090902701
data_agm090902701
_cell_length_a     6.16134
_cell_length_b     6.16134
_cell_length_c     6.16134
_cell_angle_alpha  146.29333
_cell_angle_beta   128.47296
_cell_angle_gamma  62.99716
_cell_volume       100.52839
_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 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.81902 0.81902 0.00000 1.00000
  Ho2 Ho 0.18098 0.18098 0.00000 1.00000
  H1 H 0.90629 0.65111 0.25517 1.00000
  H2 H 0.09371 0.34889 0.74483 1.00000
  H3 H 0.39594 0.65111 0.74483 1.00000
  H4 H 0.60406 0.34889 0.25517 1.00000
  H5 H 0.17980 0.00000 0.17980 1.00000
  H6 H 0.82020 0.00000 0.82020 1.00000
  H7 H 0.31000 0.81000 0.50000 1.00000
  H8 H 0.69000 0.19000 0.50000 1.00000
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