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Ho2ScCdRh4

Alexandria ALEX

Alex-ID: agm043548955 · Space group: R-3m (#166)

Basic Information

Formula
Ho2ScCdRh4
Alex-ID
agm043548955
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.62
ų
Cell a
8.0572
Å
Cell b
8.0572
Å
Cell c
8.0572
Å
α angle
33.98
°
β angle
33.98
°
γ angle
33.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ScCdRh4
Ho
2.00 · 25.0%
Sc
1.00 · 12.5%
Cd
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.7954
eV/atom
Corrected total energy
-52.1812
eV
Raw total energy
-52.1812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ho4CdRh5 Ho2CdRh3 Sc4CdRh5

Computed at

2024-12-29 23:29:39

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: agm043548955).

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 agm043548955
data_agm043548955
_cell_length_a     8.05722
_cell_length_b     8.05722
_cell_length_c     8.05722
_cell_angle_alpha  33.97725
_cell_angle_beta   33.97725
_cell_angle_gamma  33.97725
_cell_volume       145.61689
_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 0.24569 0.24569 0.24569 1.00000
  Ho2 Ho 0.75431 0.75431 0.75431 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62759 0.62759 0.62759 1.00000
  Rh2 Rh 0.11959 0.11959 0.11959 1.00000
  Rh3 Rh 0.88041 0.88041 0.88041 1.00000
  Rh4 Rh 0.37241 0.37241 0.37241 1.00000
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