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Ho3Cd3Rh

Alexandria ALEX

Alex-ID: agm005922982 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ho3Cd3Rh
Alex-ID
agm005922982
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
695.74
ų
Cell a
9.9461
Å
Cell b
9.9461
Å
Cell c
9.9461
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Cd3Rh
Ho
12.00 · 42.9%
Cd
12.00 · 42.9%
Rh
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-108.1172
eV
Raw total energy
-108.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
17.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

HoCd2 Ho9Cd5Rh4 HoCd3

Computed at

2023-08-06 14:40:49.705471

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: agm005922982).

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 agm005922982
data_agm005922982
_cell_length_a     9.94610
_cell_length_b     9.94610
_cell_length_c     9.94610
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       695.73500
_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 0.04402 0.45598 0.04402 1.00000
  Ho2 Ho 0.20598 0.20598 0.79402 1.00000
  Ho3 Ho 0.79402 0.79402 0.20598 1.00000
  Ho4 Ho 0.79402 0.20598 0.79402 1.00000
  Ho5 Ho 0.79402 0.20598 0.20598 1.00000
  Ho6 Ho 0.20598 0.79402 0.79402 1.00000
  Ho7 Ho 0.45598 0.04402 0.04402 1.00000
  Ho8 Ho 0.04402 0.04402 0.45598 1.00000
  Ho9 Ho 0.45598 0.45598 0.04402 1.00000
  Ho10 Ho 0.04402 0.45598 0.45598 1.00000
  Ho11 Ho 0.20598 0.79402 0.20598 1.00000
  Ho12 Ho 0.45598 0.04402 0.45598 1.00000
  Cd1 Cd 0.83394 0.83394 0.83394 1.00000
  Cd2 Cd 0.41606 0.41606 0.75181 1.00000
  Cd3 Cd 0.41606 0.75181 0.41606 1.00000
  Cd4 Cd 0.75181 0.41606 0.41606 1.00000
  Cd5 Cd 0.83394 0.49819 0.83394 1.00000
  Cd6 Cd 0.49819 0.83394 0.83394 1.00000
  Cd7 Cd 0.83394 0.83394 0.49819 1.00000
  Cd8 Cd 0.41606 0.41606 0.41606 1.00000
  Cd9 Cd 0.62500 0.62500 0.62500 1.00000
  Cd10 Cd 0.62500 0.62500 0.12500 1.00000
  Cd11 Cd 0.62500 0.12500 0.62500 1.00000
  Cd12 Cd 0.12500 0.62500 0.62500 1.00000
  Rh1 Rh 0.12500 0.12500 0.12500 1.00000
  Rh2 Rh 0.12500 0.12500 0.62500 1.00000
  Rh3 Rh 0.12500 0.62500 0.12500 1.00000
  Rh4 Rh 0.62500 0.12500 0.12500 1.00000
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