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LiHoSe2

Alexandria ALEX

Alex-ID: agm005498014 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiHoSe2
Alex-ID
agm005498014
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
185.97
ų
Cell a
7.0397
Å
Cell b
7.0397
Å
Cell c
7.0397
Å
α angle
132.51
°
β angle
132.51
°
γ angle
69.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoSe2
Li
2.00 · 25.0%
Ho
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.6779
eV/atom
Corrected total energy
-40.3707
eV
Raw total energy
-40.3707
eV

Electronic Structure

Indirect band gap
1.5856
eV
Direct band gap
1.5856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

LiHoSe2

Computed at

2023-03-19 01:00:05.755956

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: agm005498014).

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 agm005498014
data_agm005498014
_cell_length_a     7.03967
_cell_length_b     7.03967
_cell_length_c     7.03967
_cell_angle_alpha  132.51303
_cell_angle_beta   132.51303
_cell_angle_gamma  69.41995
_cell_volume       185.97394
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.49574 0.99574 0.50000 1.00000
  Se2 Se 0.00426 0.50426 0.50000 1.00000
  Se3 Se 0.25426 0.25426 0.00000 1.00000
  Se4 Se 0.74574 0.74574 0.00000 1.00000
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