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Sn2H6IrRu

Alexandria ALEX

Alex-ID: agm007191735 · Space group: C2 (#5)

Basic Information

Formula
Sn2H6IrRu
Alex-ID
agm007191735
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
106.46
ų
Cell a
4.8898
Å
Cell b
4.8898
Å
Cell c
4.5944
Å
α angle
88.83
°
β angle
88.83
°
γ angle
75.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2H6IrRu
Sn
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-46.2041
eV
Raw total energy
-46.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_399_spg1

Decomposition

SnH2Ru SnH2Ir H2

Computed at

2024-01-28 04:56:03.414820

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: agm007191735).

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 agm007191735
data_agm007191735
_cell_length_a     4.88980
_cell_length_b     4.88980
_cell_length_c     4.59437
_cell_angle_alpha  88.82710
_cell_angle_beta   88.82710
_cell_angle_gamma  75.81095
_cell_volume       106.46491
_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 0.65747 0.93745 0.26288 1.00000
  Sn2 Sn 0.06255 0.34253 0.73712 1.00000
  H1 H 0.11010 0.03885 0.22640 1.00000
  H2 H 0.22472 0.55434 0.23264 1.00000
  H3 H 0.96115 0.88990 0.77360 1.00000
  H4 H 0.73197 0.38881 0.27298 1.00000
  H5 H 0.61119 0.26803 0.72702 1.00000
  H6 H 0.44566 0.77528 0.76736 1.00000
  Ir1 Ir 0.52433 0.47567 0.00000 1.00000
  Ru1 Ru 0.17980 0.82020 0.50000 1.00000
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