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Zn5(HRu)2

Alexandria ALEX

Alex-ID: agm006354907 · Space group: C2 (#5)

Basic Information

Formula
Zn5(HRu)2
Alex-ID
agm006354907
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
110.48
ų
Cell a
5.3739
Å
Cell b
5.3739
Å
Cell c
5.2344
Å
α angle
58.95
°
β angle
58.95
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(HRu)2
Zn
5.00 · 55.6%
H
2.00 · 22.2%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0863
eV/atom
Corrected total energy
-32.1989
eV
Raw total energy
-32.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1577
eV
DOS at Fermi level
1.9579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1670_spg12

Decomposition

Zn2H4Ru Ru Zn3Ru

Computed at

2024-02-24 07:23:47

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: agm006354907).

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 agm006354907
data_agm006354907
_cell_length_a     5.37393
_cell_length_b     5.37393
_cell_length_c     5.23445
_cell_angle_alpha  58.94771
_cell_angle_beta   58.94771
_cell_angle_gamma  70.51773
_cell_volume       110.47571
_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
  Zn1 Zn 0.35381 0.64619 0.50000 1.00000
  Zn2 Zn 0.20448 0.16877 0.07686 1.00000
  Zn3 Zn 0.83123 0.79552 0.92314 1.00000
  Zn4 Zn 0.32697 0.67303 0.00000 1.00000
  Zn5 Zn 0.72332 0.27668 0.00000 1.00000
  H1 H 0.90998 0.40115 0.49138 1.00000
  H2 H 0.59885 0.09002 0.50862 1.00000
  Ru1 Ru 0.22274 0.17207 0.55789 1.00000
  Ru2 Ru 0.82793 0.77726 0.44211 1.00000
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