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Sn4Ir7Se3

Alexandria ALEX

Alex-ID: agm008739312 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Ir7Se3
Alex-ID
agm008739312
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.11
ų
Cell a
7.3901
Å
Cell b
7.3901
Å
Cell c
11.7833
Å
α angle
57.15
°
β angle
57.15
°
γ angle
31.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Ir7Se3
Sn
4.00 · 28.6%
Ir
7.00 · 50.0%
Se
3.00 · 21.4%

Energy & Stability

Energy above hull
0.5009
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-85.6493
eV
Raw total energy
-85.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_39_spg12

Decomposition

SnIr Sn3Ir2Se3 Ir

Computed at

2024-06-27 12:36:27.642938

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: agm008739312).

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 agm008739312
data_agm008739312
_cell_length_a     7.39008
_cell_length_b     7.39008
_cell_length_c     11.78328
_cell_angle_alpha  57.14817
_cell_angle_beta   57.14817
_cell_angle_gamma  31.67979
_cell_volume       279.10664
_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 0.70847 0.70847 0.42023 1.00000
  Sn2 Sn 0.29153 0.29153 0.57977 1.00000
  Sn3 Sn 0.86217 0.86217 0.87856 1.00000
  Sn4 Sn 0.13783 0.13783 0.12144 1.00000
  Ir1 Ir 0.25503 0.25503 0.84108 1.00000
  Ir2 Ir 0.48290 0.48290 0.21432 1.00000
  Ir3 Ir 0.91455 0.91455 0.38237 1.00000
  Ir4 Ir 0.74497 0.74497 0.15892 1.00000
  Ir5 Ir 0.08545 0.08545 0.61763 1.00000
  Ir6 Ir 0.00000 0.00000 0.00000 1.00000
  Ir7 Ir 0.51710 0.51710 0.78568 1.00000
  Se1 Se 0.35932 0.35932 0.14320 1.00000
  Se2 Se 0.64068 0.64068 0.85680 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
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