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Li5HoMg5

Alexandria ALEX

Alex-ID: agm003674745 · Space group: P-6m2 (#187)

Basic Information

Formula
Li5HoMg5
Alex-ID
agm003674745
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
238.19
ų
Cell a
5.3133
Å
Cell b
5.3133
Å
Cell c
9.7421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5HoMg5
Li
5.00 · 45.5%
Ho
1.00 · 9.1%
Mg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-21.7236
eV
Raw total energy
-21.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
5.2370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Li3Mg2 HoMg LiMg

Computed at

2022-04-09 14:12:51.651748

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: agm003674745).

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 agm003674745
data_agm003674745
_cell_length_a     5.31333
_cell_length_b     5.31333
_cell_length_c     9.74214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.18687
_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 0.34187 0.17094 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.26528 1.00000
  Li3 Li 0.82907 0.65813 0.50000 1.00000
  Li4 Li 0.82907 0.17094 0.50000 1.00000
  Li5 Li 0.00000 0.00000 0.73472 1.00000
  Ho1 Ho 0.33333 0.66667 0.00000 1.00000
  Mg1 Mg 0.66667 0.33333 0.17377 1.00000
  Mg2 Mg 0.66667 0.33333 0.82623 1.00000
  Mg3 Mg 0.33333 0.66667 0.33453 1.00000
  Mg4 Mg 0.33333 0.66667 0.66547 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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