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Ho6Sc8Rh

Alexandria ALEX

Alex-ID: agm072907447 · Space group: R-3 (#148)

Basic Information

Formula
Ho6Sc8Rh
Alex-ID
agm072907447
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
398.79
ų
Cell a
7.6800
Å
Cell b
7.6800
Å
Cell c
7.6800
Å
α angle
72.12
°
β angle
72.12
°
γ angle
72.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Sc8Rh
Ho
6.00 · 40.0%
Sc
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.0764
eV/atom
Corrected total energy
-86.6206
eV
Raw total energy
-86.6206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3575
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Sc44Rh7 Ho Sc

Computed at

2024-10-07 06:35:34.991305

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: agm072907447).

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 agm072907447
data_agm072907447
_cell_length_a     7.68002
_cell_length_b     7.68002
_cell_length_c     7.68002
_cell_angle_alpha  72.11696
_cell_angle_beta   72.11696
_cell_angle_gamma  72.11696
_cell_volume       398.79038
_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 0.82741 0.55075 0.38483 1.00000
  Ho2 Ho 0.55075 0.38483 0.82741 1.00000
  Ho3 Ho 0.38483 0.82741 0.55075 1.00000
  Ho4 Ho 0.17259 0.44925 0.61517 1.00000
  Ho5 Ho 0.44925 0.61517 0.17259 1.00000
  Ho6 Ho 0.61517 0.17259 0.44925 1.00000
  Sc1 Sc 0.75620 0.75620 0.75620 1.00000
  Sc2 Sc 0.24380 0.24380 0.24380 1.00000
  Sc3 Sc 0.11090 0.65814 0.95975 1.00000
  Sc4 Sc 0.65814 0.95975 0.11090 1.00000
  Sc5 Sc 0.95975 0.11090 0.65814 1.00000
  Sc6 Sc 0.88910 0.34186 0.04025 1.00000
  Sc7 Sc 0.34186 0.04025 0.88910 1.00000
  Sc8 Sc 0.04025 0.88910 0.34186 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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