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SnH6PdRu2

Alexandria ALEX

Alex-ID: agm008023366 · Space group: Cmcm (#63)

Basic Information

Formula
SnH6PdRu2
Alex-ID
agm008023366
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
188.97
ų
Cell a
8.2720
Å
Cell b
8.2720
Å
Cell c
3.0241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6PdRu2
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-93.8631
eV
Raw total energy
-93.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
6.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1360_spg15

Decomposition

H8Ru3 H2 SnPd

Computed at

2024-03-16 00:05:32.165921

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: agm008023366).

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 agm008023366
data_agm008023366
_cell_length_a     8.27198
_cell_length_b     8.27198
_cell_length_c     3.02409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.04691
_cell_volume       188.96669
_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
  Sn1 Sn 0.11084 0.88916 0.75000 1.00000
  Sn2 Sn 0.88916 0.11084 0.25000 1.00000
  H1 H 0.61965 0.01306 0.75000 1.00000
  H2 H 0.98694 0.38035 0.75000 1.00000
  H3 H 0.38035 0.98694 0.25000 1.00000
  H4 H 0.01306 0.61965 0.25000 1.00000
  H5 H 0.70788 0.59588 0.75000 1.00000
  H6 H 0.40412 0.29212 0.75000 1.00000
  H7 H 0.29212 0.40412 0.25000 1.00000
  H8 H 0.59588 0.70788 0.25000 1.00000
  H9 H 0.45014 0.80575 0.75000 1.00000
  H10 H 0.19425 0.54986 0.75000 1.00000
  H11 H 0.54986 0.19425 0.25000 1.00000
  H12 H 0.80575 0.45014 0.25000 1.00000
  Pd1 Pd 0.66011 0.33989 0.75000 1.00000
  Pd2 Pd 0.33989 0.66011 0.25000 1.00000
  Ru1 Ru 0.84411 0.67174 0.25000 1.00000
  Ru2 Ru 0.32826 0.15589 0.25000 1.00000
  Ru3 Ru 0.15589 0.32826 0.75000 1.00000
  Ru4 Ru 0.67174 0.84411 0.75000 1.00000
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