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ZnSn(H3Ru)2

Alexandria ALEX

Alex-ID: agm004946014 · Space group: C2/c (#15)

Basic Information

Formula
ZnSn(H3Ru)2
Alex-ID
agm004946014
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.27
ų
Cell a
6.6153
Å
Cell b
6.6153
Å
Cell c
4.6844
Å
α angle
99.06
°
β angle
99.06
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn(H3Ru)2
Zn
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-87.0642
eV
Raw total energy
-87.0642
eV

Electronic Structure

Indirect band gap
0.3068
eV
Direct band gap
0.6075
eV
DOS at Fermi level
0.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1037_spg15

Decomposition

Zn2H6Ru SnH2Ru ZnH6Ru Ru

Computed at

2022-07-23 14:47:15.086229

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: agm004946014).

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 agm004946014
data_agm004946014
_cell_length_a     6.61533
_cell_length_b     6.61533
_cell_length_c     4.68441
_cell_angle_alpha  99.05873
_cell_angle_beta   99.05873
_cell_angle_gamma  107.65505
_cell_volume       188.26743
_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 0.69978 0.30022 0.25000 1.00000
  Zn2 Zn 0.30022 0.69978 0.75000 1.00000
  Sn1 Sn 0.10381 0.89619 0.25000 1.00000
  Sn2 Sn 0.89619 0.10381 0.75000 1.00000
  H1 H 0.04184 0.44002 0.12242 1.00000
  H2 H 0.55998 0.95816 0.37758 1.00000
  H3 H 0.95816 0.55998 0.87758 1.00000
  H4 H 0.44002 0.04184 0.62242 1.00000
  H5 H 0.31420 0.30588 0.19121 1.00000
  H6 H 0.69412 0.68580 0.30879 1.00000
  H7 H 0.68580 0.69412 0.80879 1.00000
  H8 H 0.30588 0.31420 0.69121 1.00000
  H9 H 0.32105 0.53268 0.41122 1.00000
  H10 H 0.46732 0.67895 0.08878 1.00000
  H11 H 0.67895 0.46732 0.58878 1.00000
  H12 H 0.53268 0.32105 0.91122 1.00000
  Ru1 Ru 0.31906 0.10596 0.87894 1.00000
  Ru2 Ru 0.89404 0.68094 0.62106 1.00000
  Ru3 Ru 0.68094 0.89404 0.12106 1.00000
  Ru4 Ru 0.10596 0.31906 0.37894 1.00000
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