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Ho6Cd3IrRu2

Alexandria ALEX

Alex-ID: agm039716285 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6Cd3IrRu2
Alex-ID
agm039716285
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.60
ų
Cell a
7.6693
Å
Cell b
7.6693
Å
Cell c
7.7684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Cd3IrRu2
Ho
6.00 · 50.0%
Cd
3.00 · 25.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4916
eV/atom
Corrected total energy
-63.5538
eV
Raw total energy
-63.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_606_spg12

Decomposition

HoCd3 Ho5Ir3 Ho2CdRu

Computed at

2024-11-01 03:56:36.191616

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: agm039716285).

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 agm039716285
data_agm039716285
_cell_length_a     7.66926
_cell_length_b     7.66926
_cell_length_c     7.76836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05967
_cell_volume       274.59860
_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 0.16689 0.83311 0.71331 1.00000
  Ho2 Ho 0.83311 0.16689 0.71331 1.00000
  Ho3 Ho 0.83311 0.16689 0.28669 1.00000
  Ho4 Ho 0.50000 0.50000 0.71356 1.00000
  Ho5 Ho 0.50000 0.50000 0.28644 1.00000
  Ho6 Ho 0.16689 0.83311 0.28669 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.66625 0.33375 0.00000 1.00000
  Cd3 Cd 0.33375 0.66625 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.66724 0.33276 0.50000 1.00000
  Ru2 Ru 0.33276 0.66724 0.50000 1.00000
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