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Li8HoIr4

Alexandria ALEX

Alex-ID: agm097843889 · Space group: P2/m (#10)

Basic Information

Formula
Li8HoIr4
Alex-ID
agm097843889
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.29
ų
Cell a
4.5449
Å
Cell b
7.2142
Å
Cell c
7.1648
Å
α angle
118.06
°
β angle
90.28
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8HoIr4
Li
8.00 · 61.5%
Ho
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-57.5382
eV
Raw total energy
-57.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0670
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C8_1260_spg10

Decomposition

Li2Ir HoIr2 Li

Computed at

2025-06-16 12:46:25

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: agm097843889).

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 agm097843889
data_agm097843889
_cell_length_a     4.54488
_cell_length_b     7.21415
_cell_length_c     7.16478
_cell_angle_alpha  118.06210
_cell_angle_beta   90.27597
_cell_angle_gamma  89.67915
_cell_volume       207.29381
_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 0.54213 0.08674 0.50635 1.00000
  Li2 Li 0.03783 0.08364 0.77029 1.00000
  Li3 Li 0.53618 0.64641 0.35071 1.00000
  Li4 Li 0.53821 0.54642 0.65863 1.00000
  Li5 Li 0.53499 0.37498 0.95523 1.00000
  Li6 Li 0.03906 0.37731 0.69100 1.00000
  Li7 Li 0.54087 0.81585 0.11124 1.00000
  Li8 Li 0.53838 0.91546 0.80319 1.00000
  Ho1 Ho 0.03835 0.23068 0.23069 1.00000
  Ir1 Ir 0.03968 0.77802 0.92128 1.00000
  Ir2 Ir 0.04245 0.92882 0.35944 1.00000
  Ir3 Ir 0.03470 0.53252 0.10196 1.00000
  Ir4 Ir 0.03718 0.68313 0.53999 1.00000
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