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LiHoEr

Alexandria ALEX

Alex-ID: agm005659280 · Space group: C2/m (#12)

Basic Information

Formula
LiHoEr
Alex-ID
agm005659280
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.38
ų
Cell a
3.4615
Å
Cell b
3.4612
Å
Cell c
30.8408
Å
α angle
104.48
°
β angle
104.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoEr
Li
2.00 · 33.3%
Ho
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3492
eV/atom
Formation energy
0.3462
eV/atom
Corrected total energy
-20.0331
eV
Raw total energy
-20.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.1652
Total magnetisation
-1.1092
μB

Additional Information

Prototype ID

ABC_10959_spg12

Decomposition

Ho7Er2 HoEr5 Li

Computed at

2023-06-19 10:26:05.239609

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: agm005659280).

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 agm005659280
data_agm005659280
_cell_length_a     3.46147
_cell_length_b     3.46119
_cell_length_c     30.84081
_cell_angle_alpha  104.48449
_cell_angle_beta   104.45917
_cell_angle_gamma  59.99809
_cell_volume       306.37650
_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 0.88800 0.88868 0.53733 1.00000
  Li2 Li 0.11200 0.11132 0.46267 1.00000
  Ho1 Ho 0.76040 0.76018 0.95013 1.00000
  Ho2 Ho 0.23960 0.23982 0.04987 1.00000
  Er1 Er 0.28744 0.28674 0.85591 1.00000
  Er2 Er 0.71256 0.71326 0.14409 1.00000
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