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Ho6Zn3OsRu2

Alexandria ALEX

Alex-ID: agm045378740 · Space group: P2/m (#10)

Basic Information

Formula
Ho6Zn3OsRu2
Alex-ID
agm045378740
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.39
ų
Cell a
7.9273
Å
Cell b
3.4259
Å
Cell c
9.9323
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Zn3OsRu2
Ho
6.00 · 50.0%
Zn
3.00 · 25.0%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3876
eV/atom
Corrected total energy
-65.7389
eV
Raw total energy
-65.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.7464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ho6Zn5Os Ho5Os2 Ho2ZnRu HoOs2

Computed at

2024-12-30 06:55:18

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: agm045378740).

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 agm045378740
data_agm045378740
_cell_length_a     7.92732
_cell_length_b     3.42593
_cell_length_c     9.93232
_cell_angle_alpha  90.00000
_cell_angle_beta   110.05200
_cell_angle_gamma  90.00000
_cell_volume       253.39480
_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 0.91911 0.00000 0.95930 1.00000
  Ho2 Ho 0.58544 0.00000 0.62557 1.00000
  Ho3 Ho 0.55889 0.00000 0.13840 1.00000
  Ho4 Ho 0.25179 0.00000 0.29174 1.00000
  Ho5 Ho 0.22627 0.00000 0.80613 1.00000
  Ho6 Ho 0.89296 0.00000 0.47206 1.00000
  Zn1 Zn 0.23941 0.50000 0.54915 1.00000
  Zn2 Zn 0.90680 0.50000 0.21601 1.00000
  Zn3 Zn 0.57140 0.50000 0.88175 1.00000
  Os1 Os 0.23896 0.50000 0.04895 1.00000
  Ru1 Ru 0.90436 0.50000 0.71406 1.00000
  Ru2 Ru 0.57380 0.50000 0.38354 1.00000
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