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HoCd(H3Rh)2

Alexandria ALEX

Alex-ID: agm007708044 · Space group: C2/c (#15)

Basic Information

Formula
HoCd(H3Rh)2
Alex-ID
agm007708044
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.79
ų
Cell a
6.2657
Å
Cell b
6.2657
Å
Cell c
5.6624
Å
α angle
87.07
°
β angle
87.07
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCd(H3Rh)2
Ho
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-0.2391
eV/atom
Corrected total energy
-84.0685
eV
Raw total energy
-84.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_690_spg15

Decomposition

CdHRh HoH6Rh HoH3Rh

Computed at

2024-03-05 18:08:17.265838

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: agm007708044).

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 agm007708044
data_agm007708044
_cell_length_a     6.26572
_cell_length_b     6.26572
_cell_length_c     5.66238
_cell_angle_alpha  87.06515
_cell_angle_beta   87.06515
_cell_angle_gamma  112.30683
_cell_volume       204.79384
_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 0.61723 0.38277 0.75000 1.00000
  Ho2 Ho 0.38277 0.61723 0.25000 1.00000
  Cd1 Cd 0.18769 0.81231 0.75000 1.00000
  Cd2 Cd 0.81231 0.18769 0.25000 1.00000
  H1 H 0.89739 0.31686 0.89738 1.00000
  H2 H 0.68314 0.10261 0.60262 1.00000
  H3 H 0.10261 0.68314 0.10262 1.00000
  H4 H 0.31686 0.89739 0.39738 1.00000
  H5 H 0.14771 0.30725 0.54487 1.00000
  H6 H 0.69275 0.85229 0.95513 1.00000
  H7 H 0.85229 0.69275 0.45513 1.00000
  H8 H 0.30725 0.14771 0.04487 1.00000
  H9 H 0.30090 0.49821 0.87590 1.00000
  H10 H 0.50179 0.69910 0.62410 1.00000
  H11 H 0.69910 0.50179 0.12410 1.00000
  H12 H 0.49821 0.30090 0.37590 1.00000
  Rh1 Rh 0.22793 0.12728 0.36984 1.00000
  Rh2 Rh 0.87272 0.77207 0.13016 1.00000
  Rh3 Rh 0.77207 0.87272 0.63016 1.00000
  Rh4 Rh 0.12728 0.22793 0.86984 1.00000
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