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ZnHRu

Alexandria ALEX

Alex-ID: agm005662341 · Space group: C2/m (#12)

Basic Information

Formula
ZnHRu
Alex-ID
agm005662341
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
62.02
ų
Cell a
5.1874
Å
Cell b
5.1874
Å
Cell c
4.5644
Å
α angle
69.22
°
β angle
69.22
°
γ angle
32.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHRu
Zn
2.00 · 33.3%
H
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.0272
eV/atom
Corrected total energy
-27.7510
eV
Raw total energy
-27.7510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.0692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10012_spg12

Decomposition

Zn2H4Ru Ru Zn3Ru

Computed at

2023-06-19 10:21:49.818106

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: agm005662341).

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 agm005662341
data_agm005662341
_cell_length_a     5.18737
_cell_length_b     5.18742
_cell_length_c     4.56436
_cell_angle_alpha  69.21594
_cell_angle_beta   69.21574
_cell_angle_gamma  32.92711
_cell_volume       62.02439
_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 0.60276 0.60276 0.72223 1.00000
  Zn2 Zn 0.39724 0.39724 0.27777 1.00000
  H1 H 0.73572 0.73569 0.21634 1.00000
  H2 H 0.26428 0.26431 0.78366 1.00000
  Ru1 Ru 0.86708 0.86708 0.78930 1.00000
  Ru2 Ru 0.13292 0.13292 0.21070 1.00000
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