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Ho3(Zn2Ru)2

Alexandria ALEX

Alex-ID: agm005669999 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(Zn2Ru)2
Alex-ID
agm005669999
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.14
ų
Cell a
4.5662
Å
Cell b
5.3929
Å
Cell c
8.3252
Å
α angle
71.96
°
β angle
74.08
°
γ angle
64.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(Zn2Ru)2
Ho
3.00 · 33.3%
Zn
4.00 · 44.4%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-40.1985
eV
Raw total energy
-40.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

HoZnRu Ho2Zn3Ru

Computed at

2023-06-29 07:51:01.355766

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: agm005669999).

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 agm005669999
data_agm005669999
_cell_length_a     4.56624
_cell_length_b     5.39286
_cell_length_c     8.32524
_cell_angle_alpha  71.95824
_cell_angle_beta   74.08325
_cell_angle_gamma  64.95312
_cell_volume       174.14412
_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 0.35060 0.61519 0.68361 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.64940 0.38481 0.31639 1.00000
  Zn1 Zn 0.28713 0.36224 0.06349 1.00000
  Zn2 Zn 0.71287 0.63776 0.93651 1.00000
  Zn3 Zn 0.07634 0.24511 0.60222 1.00000
  Zn4 Zn 0.92366 0.75489 0.39778 1.00000
  Ru1 Ru 0.33655 0.98669 0.34022 1.00000
  Ru2 Ru 0.66345 0.01331 0.65978 1.00000
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