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SrSn2Ir

Alexandria ALEX

Alex-ID: agm002189647 · Space group: Cmcm (#63)

Basic Information

Formula
SrSn2Ir
Alex-ID
agm002189647
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.60
ų
Cell a
4.3968
Å
Cell b
6.2086
Å
Cell c
7.7401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn2Ir
Sr
2.00 · 25.0%
Ir
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5504
eV/atom
Corrected total energy
-41.5158
eV
Raw total energy
-41.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

SrSn2Ir

Computed at

2018-06-01 02:05:05

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: agm002189647).

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 agm002189647
data_agm002189647
_cell_length_a     4.39678
_cell_length_b     6.20855
_cell_length_c     7.74014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.73770
_cell_volume       197.59817
_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
  Sr1 Sr 0.06151 0.12303 0.75000 1.00000
  Sr2 Sr 0.93849 0.87697 0.25000 1.00000
  Ir1 Ir 0.78471 0.56942 0.75000 1.00000
  Ir2 Ir 0.21529 0.43058 0.25000 1.00000
  Sn1 Sn 0.34627 0.69254 0.95018 1.00000
  Sn2 Sn 0.34627 0.69254 0.54982 1.00000
  Sn3 Sn 0.65373 0.30746 0.04982 1.00000
  Sn4 Sn 0.65373 0.30746 0.45018 1.00000
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