Navigation

HEAS Data Platform · Materials Science Database

Zn2HRu

Alexandria ALEX

Alex-ID: agm005650111 · Space group: Imma (#74)

Basic Information

Formula
Zn2HRu
Alex-ID
agm005650111
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.16
ų
Cell a
6.3274
Å
Cell b
5.1761
Å
Cell c
5.1761
Å
α angle
67.16
°
β angle
52.32
°
γ angle
52.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2HRu
Zn
4.00 · 50.0%
H
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.0176
eV/atom
Corrected total energy
-30.2848
eV
Raw total energy
-30.2848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.0415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8870_spg74

Decomposition

Zn2H4Ru Ru Zn3Ru

Computed at

2023-07-10 05:15:47.698378

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: agm005650111).

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 agm005650111
data_agm005650111
_cell_length_a     6.32738
_cell_length_b     5.17610
_cell_length_c     5.17610
_cell_angle_alpha  67.15881
_cell_angle_beta   52.32282
_cell_angle_gamma  52.32282
_cell_volume       106.16389
_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 0.22914 0.27086 0.77086 1.00000
  Zn2 Zn 0.27086 0.72914 0.22914 1.00000
  Zn3 Zn 0.77086 0.72914 0.22914 1.00000
  Zn4 Zn 0.72914 0.27086 0.77086 1.00000
  H1 H 0.75000 0.06089 0.43911 1.00000
  H2 H 0.25000 0.93911 0.56089 1.00000
  Ru1 Ru 0.25000 0.22395 0.27605 1.00000
  Ru2 Ru 0.75000 0.77605 0.72395 1.00000
Get direct link