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Li4HoSe8

Alexandria ALEX

Alex-ID: agm097401581 · Space group: P1 (#1)

Basic Information

Formula
Li4HoSe8
Alex-ID
agm097401581
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.30
ų
Cell a
5.0960
Å
Cell b
9.1559
Å
Cell c
8.4272
Å
α angle
118.23
°
β angle
100.85
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4HoSe8
Li
4.00 · 30.8%
Ho
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.8552
eV/atom
Corrected total energy
-51.2757
eV
Raw total energy
-51.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1895_spg1

Decomposition

LiHoSe2 Se Li2Se

Computed at

2025-06-16 12:43:23

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: agm097401581).

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 agm097401581
data_agm097401581
_cell_length_a     5.09605
_cell_length_b     9.15591
_cell_length_c     8.42715
_cell_angle_alpha  118.23299
_cell_angle_beta   100.84865
_cell_angle_gamma  102.51147
_cell_volume       318.29548
_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 0.74201 0.76317 0.07689 1.00000
  Li2 Li 0.18574 0.01010 0.50957 1.00000
  Li3 Li 0.13971 0.45768 0.95236 1.00000
  Li4 Li 0.12032 0.55247 0.36513 1.00000
  Ho1 Ho 0.56152 0.08300 0.00962 1.00000
  Se1 Se 0.91423 0.11932 0.33264 1.00000
  Se2 Se 0.62826 0.43044 0.05015 1.00000
  Se3 Se 0.44437 0.79538 0.32381 1.00000
  Se4 Se 0.62106 0.75086 0.73308 1.00000
  Se5 Se 0.19310 0.25127 0.19992 1.00000
  Se6 Se 0.67193 0.20297 0.76039 1.00000
  Se7 Se 0.22392 0.77292 0.02600 1.00000
  Se8 Se 0.05384 0.81043 0.66043 1.00000
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