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ZnSnH2Ru

Alexandria ALEX

Alex-ID: agm007478779 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZnSnH2Ru
Alex-ID
agm007478779
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.39
ų
Cell a
6.4360
Å
Cell b
3.9281
Å
Cell c
5.9906
Å
α angle
71.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSnH2Ru
Zn
2.00 · 20.0%
Sn
2.00 · 20.0%
H
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-41.7807
eV
Raw total energy
-41.7807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
2.2585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Zn2H4Ru Sn7Ru3 Ru

Computed at

2024-03-05 09:57:58.400755

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: agm007478779).

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 agm007478779
data_agm007478779
_cell_length_a     6.43596
_cell_length_b     3.92808
_cell_length_c     5.99062
_cell_angle_alpha  71.22777
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.39248
_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 0.75000 0.67831 0.64474 1.00000
  Zn2 Zn 0.25000 0.32169 0.35526 1.00000
  Sn1 Sn 0.75000 0.91588 0.17199 1.00000
  Sn2 Sn 0.25000 0.08412 0.82801 1.00000
  H1 H 0.98182 0.34710 0.30284 1.00000
  H2 H 0.01818 0.65290 0.69716 1.00000
  H3 H 0.51818 0.34710 0.30284 1.00000
  H4 H 0.48182 0.65290 0.69716 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
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