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ZnSnH6Ru

Alexandria ALEX

Alex-ID: agm007052510 · Space group: C2 (#5)

Basic Information

Formula
ZnSnH6Ru
Alex-ID
agm007052510
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
91.42
ų
Cell a
4.5957
Å
Cell b
4.5771
Å
Cell c
5.3478
Å
α angle
107.53
°
β angle
105.01
°
γ angle
110.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSnH6Ru
Zn
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.0775
eV/atom
Corrected total energy
-33.2982
eV
Raw total energy
-33.2982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4125
eV
DOS at Fermi level
0.7427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_127_spg1

Decomposition

Zn2H6Ru SnH2Ru H2 Sn7Ru3

Computed at

2024-03-26 07:01:52.863536

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: agm007052510).

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 agm007052510
data_agm007052510
_cell_length_a     4.59574
_cell_length_b     4.57712
_cell_length_c     5.34779
_cell_angle_alpha  107.52519
_cell_angle_beta   105.00993
_cell_angle_gamma  110.82123
_cell_volume       91.42099
_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 0.20983 0.78980 0.49825 1.00000
  Sn1 Sn 0.78934 0.19136 0.99634 1.00000
  H1 H 0.49094 0.74932 0.32618 1.00000
  H2 H 0.17324 0.10390 0.76303 1.00000
  H3 H 0.24464 0.50891 0.66577 1.00000
  H4 H 0.80467 0.47444 0.69299 1.00000
  H5 H 0.53501 0.20636 0.32446 1.00000
  H6 H 0.90792 0.82128 0.23520 1.00000
  Ru1 Ru 0.84414 0.15443 0.49767 1.00000
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