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Li3HoH8

Alexandria ALEX

Alex-ID: agm095430985 · Space group: P1 (#1)

Basic Information

Formula
Li3HoH8
Alex-ID
agm095430985
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.34
ų
Cell a
6.1685
Å
Cell b
5.3167
Å
Cell c
6.0152
Å
α angle
94.69
°
β angle
98.32
°
γ angle
32.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HoH8
Li
3.00 · 25.0%
Ho
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-41.1839
eV
Raw total energy
-41.1839
eV

Electronic Structure

Indirect band gap
3.0151
eV
Direct band gap
3.3966
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_972_spg10

Decomposition

HoH11 HoH3 LiH

Computed at

2025-05-29 08:15:16

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: agm095430985).

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 agm095430985
data_agm095430985
_cell_length_a     6.16846
_cell_length_b     5.31670
_cell_length_c     6.01521
_cell_angle_alpha  94.68753
_cell_angle_beta   98.32355
_cell_angle_gamma  32.76400
_cell_volume       105.34100
_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 0.91665 0.53495 0.13800 1.00000
  Li2 Li 0.68508 0.73474 0.72274 1.00000
  Li3 Li 0.79031 0.09024 0.39592 1.00000
  Ho1 Ho 0.21459 0.71532 0.91370 1.00000
  H1 H 0.67407 0.37310 0.68786 1.00000
  H2 H 0.38262 0.91608 0.38073 1.00000
  H3 H 0.05636 0.60676 0.61013 1.00000
  H4 H 0.77696 0.31814 0.13012 1.00000
  H5 H 0.22198 0.11389 0.91082 1.00000
  H6 H 0.26696 0.50357 0.23504 1.00000
  H7 H 0.71306 0.97482 0.94013 1.00000
  H8 H 0.30135 0.11840 0.43481 1.00000
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