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LiHo6Ir5

Alexandria ALEX

Alex-ID: agm066444880 · Space group: Cmmm (#65)

Basic Information

Formula
LiHo6Ir5
Alex-ID
agm066444880
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.48
ų
Cell a
7.5624
Å
Cell b
7.5624
Å
Cell c
7.1147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo6Ir5
Li
1.00 · 8.3%
Ho
6.00 · 50.0%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.7553
eV/atom
Corrected total energy
-82.7535
eV
Raw total energy
-82.7535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.9138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

LiHo4Ir3 HoIr2 Ho4Ir3

Computed at

2025-01-18 11:45:49

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: agm066444880).

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 agm066444880
data_agm066444880
_cell_length_a     7.56237
_cell_length_b     7.56237
_cell_length_c     7.11469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.41975
_cell_volume       242.48228
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.66989 0.33011 0.24825 1.00000
  Ho2 Ho 0.66989 0.33011 0.75175 1.00000
  Ho3 Ho 0.00000 0.00000 0.75925 1.00000
  Ho4 Ho 0.00000 0.00000 0.24075 1.00000
  Ho5 Ho 0.33011 0.66989 0.24825 1.00000
  Ho6 Ho 0.33011 0.66989 0.75175 1.00000
  Ir1 Ir 0.83021 0.16979 0.00000 1.00000
  Ir2 Ir 0.15969 0.84031 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.84031 0.15969 0.50000 1.00000
  Ir5 Ir 0.16979 0.83021 0.00000 1.00000
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