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Ho8Cd4Ir3Ru

Alexandria ALEX

Alex-ID: agm044718641 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho8Cd4Ir3Ru
Alex-ID
agm044718641
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
365.93
ų
Cell a
6.9674
Å
Cell b
6.9681
Å
Cell c
7.5373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Cd4Ir3Ru
Ho
8.00 · 50.0%
Cd
4.00 · 25.0%
Ir
3.00 · 18.8%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.5779
eV/atom
Corrected total energy
-85.4282
eV
Raw total energy
-85.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5080
Total magnetisation
0.0940
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

HoCd3 Ho5Ir3 Ho2CdRu

Computed at

2025-03-14 07:51:39

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: agm044718641).

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 agm044718641
data_agm044718641
_cell_length_a     6.96737
_cell_length_b     6.96807
_cell_length_c     7.53732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.93055
_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
  Ho1 Ho 0.74917 0.74913 0.21686 1.00000
  Ho2 Ho 0.74917 0.25087 0.21686 1.00000
  Ho3 Ho 0.74917 0.25087 0.78314 1.00000
  Ho4 Ho 0.25083 0.25087 0.21686 1.00000
  Ho5 Ho 0.74917 0.74913 0.78314 1.00000
  Ho6 Ho 0.25083 0.74913 0.21686 1.00000
  Ho7 Ho 0.25083 0.74913 0.78314 1.00000
  Ho8 Ho 0.25083 0.25087 0.78314 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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