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Ho3Zn8Ru

Alexandria ALEX

Alex-ID: agm003585147 · Space group: R3m (#160)

Basic Information

Formula
Ho3Zn8Ru
Alex-ID
agm003585147
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
210.78
ų
Cell a
5.2529
Å
Cell b
5.2529
Å
Cell c
9.3275
Å
α angle
73.65
°
β angle
73.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zn8Ru
Ho
3.00 · 25.0%
Zn
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.2818
eV/atom
Corrected total energy
-36.6185
eV
Raw total energy
-36.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

HoZn4Ru HoZn3 Ho2Zn3Ru

Computed at

2022-04-03 23:13:29.571901

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: agm003585147).

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 agm003585147
data_agm003585147
_cell_length_a     5.25290
_cell_length_b     5.25290
_cell_length_c     9.32751
_cell_angle_alpha  73.64542
_cell_angle_beta   73.64542
_cell_angle_gamma  60.00000
_cell_volume       210.78135
_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 0.37866 0.37866 0.86403 1.00000
  Ho2 Ho 0.98708 0.98708 0.03877 1.00000
  Ho3 Ho 0.50477 0.50477 0.48570 1.00000
  Zn1 Zn 0.93541 0.43321 0.19816 1.00000
  Zn2 Zn 0.44683 0.93803 0.67711 1.00000
  Zn3 Zn 0.43321 0.43321 0.19816 1.00000
  Zn4 Zn 0.93803 0.93803 0.67711 1.00000
  Zn5 Zn 0.18828 0.18828 0.43516 1.00000
  Zn6 Zn 0.68611 0.68611 0.94166 1.00000
  Zn7 Zn 0.43321 0.93541 0.19816 1.00000
  Zn8 Zn 0.93803 0.44683 0.67711 1.00000
  Ru1 Ru 0.88037 0.88037 0.35889 1.00000
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