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Ho4CdIr2

Alexandria ALEX

Alex-ID: agm003458428 · Space group: Cc (#9)

Basic Information

Formula
Ho4CdIr2
Alex-ID
agm003458428
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
341.19
ų
Cell a
6.8902
Å
Cell b
6.8872
Å
Cell c
8.5394
Å
α angle
107.94
°
β angle
107.98
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4CdIr2
Ho
8.00 · 57.1%
Cd
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.6156
eV/atom
Corrected total energy
-82.5377
eV
Raw total energy
-82.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.4821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ho6Cd5Ir HoCd2 Ho5Ir3

Computed at

2022-02-28 18:45:25.038822

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: agm003458428).

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 agm003458428
data_agm003458428
_cell_length_a     6.89020
_cell_length_b     6.88722
_cell_length_c     8.53940
_cell_angle_alpha  107.93622
_cell_angle_beta   107.98035
_cell_angle_gamma  103.68785
_cell_volume       341.18642
_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 0.99218 0.24004 0.38839 1.00000
  Ho2 Ho 0.43561 0.48318 0.25853 1.00000
  Ho3 Ho 0.87086 0.64518 0.67297 1.00000
  Ho4 Ho 0.72721 0.14766 0.70629 1.00000
  Ho5 Ho 0.42584 0.97443 0.24154 1.00000
  Ho6 Ho 0.27044 0.19063 0.79224 1.00000
  Ho7 Ho 0.44865 0.72285 0.82850 1.00000
  Ho8 Ho 0.85454 0.60102 0.11123 1.00000
  Cd1 Cd 0.21689 0.77626 0.48334 1.00000
  Cd2 Cd 0.98383 0.04581 0.01686 1.00000
  Ir1 Ir 0.44737 0.33738 0.55509 1.00000
  Ir2 Ir 0.81071 0.87024 0.43588 1.00000
  Ir3 Ir 0.62365 0.18435 0.06427 1.00000
  Ir4 Ir 0.14222 0.53097 0.94486 1.00000
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