Navigation

HEAS Data Platform · Materials Science Database

Zn2SnH6Ru

Alexandria ALEX

Alex-ID: agm007736045 · Space group: C2/m (#12)

Basic Information

Formula
Zn2SnH6Ru
Alex-ID
agm007736045
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.61
ų
Cell a
4.9154
Å
Cell b
4.9154
Å
Cell c
5.1441
Å
α angle
81.40
°
β angle
98.60
°
γ angle
121.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SnH6Ru
Zn
2.00 · 20.0%
Sn
1.00 · 10.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-34.4641
eV
Raw total energy
-34.4641
eV

Electronic Structure

Indirect band gap
0.1075
eV
Direct band gap
0.1911
eV
DOS at Fermi level
0.7673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_233_spg12

Decomposition

Zn2H6Ru Zn5HRu SnH2 Sn7Ru3

Computed at

2025-05-27 20:45:48

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: agm007736045).

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 agm007736045
data_agm007736045
_cell_length_a     4.91536
_cell_length_b     4.91536
_cell_length_c     5.14412
_cell_angle_alpha  81.40483
_cell_angle_beta   98.59517
_cell_angle_gamma  121.30887
_cell_volume       104.61496
_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 0.17730 0.82270 0.98522 1.00000
  Zn2 Zn 0.82270 0.17730 0.01478 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83197 0.60132 0.22440 1.00000
  H2 H 0.39868 0.16803 0.22440 1.00000
  H3 H 0.63027 0.36973 0.78024 1.00000
  H4 H 0.16803 0.39868 0.77560 1.00000
  H5 H 0.60132 0.83197 0.77560 1.00000
  H6 H 0.36973 0.63027 0.21976 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
Get direct link