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Ho4CdHg2Ir

Alexandria ALEX

Alex-ID: agm030716482 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho4CdHg2Ir
Alex-ID
agm030716482
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.65
ų
Cell a
8.8887
Å
Cell b
8.8887
Å
Cell c
8.8887
Å
α angle
33.61
°
β angle
33.61
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4CdHg2Ir
Ho
4.00 · 50.0%
Cd
1.00 · 12.5%
Hg
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.5548
eV/atom
Corrected total energy
-33.2587
eV
Raw total energy
-33.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_167_spg166

Decomposition

HoCd2 Ho6Cd5Ir Ho6Hg5Ir Ho5Ir3

Computed at

2025-06-30 20:59:41

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: agm030716482).

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 agm030716482
data_agm030716482
_cell_length_a     8.88875
_cell_length_b     8.88875
_cell_length_c     8.88875
_cell_angle_alpha  33.60627
_cell_angle_beta   33.60627
_cell_angle_gamma  33.60627
_cell_volume       191.64960
_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 0.61290 0.61290 0.61290 1.00000
  Ho2 Ho 0.13306 0.13306 0.13306 1.00000
  Ho3 Ho 0.86694 0.86694 0.86694 1.00000
  Ho4 Ho 0.38710 0.38710 0.38710 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26223 0.26223 0.26223 1.00000
  Hg2 Hg 0.73777 0.73777 0.73777 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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