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Sm8SnIr4

Alexandria ALEX

Alex-ID: agm097580646 · Space group: Pm (#6)

Basic Information

Formula
Sm8SnIr4
Alex-ID
agm097580646
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
361.55
ų
Cell a
4.4605
Å
Cell b
9.1504
Å
Cell c
9.1351
Å
α angle
75.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8SnIr4
Sm
8.00 · 61.5%
Sn
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-0.5468
eV/atom
Corrected total energy
-84.3437
eV
Raw total energy
-84.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
8.8929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Sm21(Sn2Ir5)2 Sm5Sn2Ir Sm5Ir3

Computed at

2025-06-19 02:00:22

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: agm097580646).

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 agm097580646
data_agm097580646
_cell_length_a     4.46048
_cell_length_b     9.15044
_cell_length_c     9.13507
_cell_angle_alpha  75.85540
_cell_angle_beta   89.99897
_cell_angle_gamma  89.99817
_cell_volume       361.54684
_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
  Sm1 Sm 0.30758 0.23581 0.08934 1.00000
  Sm2 Sm 0.30764 0.56621 0.25006 1.00000
  Sm3 Sm 0.30766 0.71867 0.58129 1.00000
  Sm4 Sm 0.30771 0.09352 0.72166 1.00000
  Sm5 Sm 0.80775 0.90722 0.29815 1.00000
  Sm6 Sm 0.80760 0.25967 0.41020 1.00000
  Sm7 Sm 0.80757 0.40439 0.78436 1.00000
  Sm8 Sm 0.80789 0.74622 0.91076 1.00000
  Sn1 Sn 0.30799 0.89941 0.05195 1.00000
  Ir1 Ir 0.80778 0.08820 0.92586 1.00000
  Ir2 Ir 0.80757 0.44167 0.10032 1.00000
  Ir3 Ir 0.80762 0.58521 0.46716 1.00000
  Ir4 Ir 0.30764 0.05380 0.40888 1.00000
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