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LiHo3Mg4

Alexandria ALEX

Alex-ID: agm005993602 · Space group: P4/mmm (#123)

Basic Information

Formula
LiHo3Mg4
Alex-ID
agm005993602
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.07
ų
Cell a
3.6885
Å
Cell b
3.6885
Å
Cell c
15.0725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo3Mg4
Mg
4.00 · 50.0%
Ho
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.0588
eV/atom
Corrected total energy
-22.4984
eV
Raw total energy
-22.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4727
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

HoMg LiMg

Computed at

2023-09-29 01:43:17.418932

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: agm005993602).

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 agm005993602
data_agm005993602
_cell_length_a     3.68855
_cell_length_b     3.68855
_cell_length_c     15.07248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.06704
_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
  Mg1 Mg 0.00000 0.00000 0.89072 1.00000
  Mg2 Mg 0.00000 0.00000 0.10928 1.00000
  Mg3 Mg 0.00000 0.00000 0.37300 1.00000
  Mg4 Mg 0.00000 0.00000 0.62700 1.00000
  Ho1 Ho 0.50000 0.50000 0.24669 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.75331 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
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