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ZnH6IrRu2

Alexandria ALEX

Alex-ID: agm007703944 · Space group: C2/c (#15)

Basic Information

Formula
ZnH6IrRu2
Alex-ID
agm007703944
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
159.77
ų
Cell a
5.5031
Å
Cell b
5.5031
Å
Cell c
5.3837
Å
α angle
84.73
°
β angle
84.73
°
γ angle
98.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH6IrRu2
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
0.1512
eV/atom
Corrected total energy
-93.2338
eV
Raw total energy
-93.2338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_782_spg15

Decomposition

ZnH6Ru H8Ru3 IrRu3 ZnH5Ir

Computed at

2024-03-16 01:04:21.846502

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: agm007703944).

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 agm007703944
data_agm007703944
_cell_length_a     5.50306
_cell_length_b     5.50306
_cell_length_c     5.38366
_cell_angle_alpha  84.72811
_cell_angle_beta   84.72811
_cell_angle_gamma  98.20489
_cell_volume       159.77132
_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 0.83796 0.16204 0.75000 1.00000
  Zn2 Zn 0.16204 0.83796 0.25000 1.00000
  H1 H 0.45421 0.89649 0.84764 1.00000
  H2 H 0.10351 0.54579 0.65236 1.00000
  H3 H 0.54579 0.10351 0.15236 1.00000
  H4 H 0.89649 0.45421 0.34764 1.00000
  H5 H 0.26485 0.13501 0.94800 1.00000
  H6 H 0.86499 0.73515 0.55200 1.00000
  H7 H 0.73515 0.86499 0.05200 1.00000
  H8 H 0.13501 0.26485 0.44800 1.00000
  H9 H 0.53027 0.34824 0.60238 1.00000
  H10 H 0.65176 0.46973 0.89762 1.00000
  H11 H 0.46973 0.65176 0.39762 1.00000
  H12 H 0.34824 0.53027 0.10238 1.00000
  Ir1 Ir 0.39244 0.60756 0.75000 1.00000
  Ir2 Ir 0.60756 0.39244 0.25000 1.00000
  Ru1 Ru 0.08328 0.31091 0.13591 1.00000
  Ru2 Ru 0.68909 0.91672 0.36409 1.00000
  Ru3 Ru 0.91672 0.68909 0.86409 1.00000
  Ru4 Ru 0.31091 0.08328 0.63591 1.00000
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