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Sn4Ir2Rh

Alexandria ALEX

Alex-ID: agm096700364 · Space group: P2/m (#10)

Basic Information

Formula
Sn4Ir2Rh
Alex-ID
agm096700364
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
153.51
ų
Cell a
5.7824
Å
Cell b
3.8659
Å
Cell c
6.8674
Å
α angle
90.00
°
β angle
89.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Ir2Rh
Sn
4.00 · 57.1%
Ir
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-42.6593
eV
Raw total energy
-42.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

SnIr Sn2Ir SnRh

Computed at

2025-04-11 12:06:00

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: agm096700364).

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 agm096700364
data_agm096700364
_cell_length_a     5.78243
_cell_length_b     3.86591
_cell_length_c     6.86743
_cell_angle_alpha  90.00000
_cell_angle_beta   89.34306
_cell_angle_gamma  90.00000
_cell_volume       153.50692
_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 0.74567 0.50000 0.18009 1.00000
  Sn2 Sn 0.75024 0.00000 0.66840 1.00000
  Sn3 Sn 0.24976 0.00000 0.33160 1.00000
  Sn4 Sn 0.25433 0.50000 0.81991 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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