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Sr4SnIr

Alexandria ALEX

Alex-ID: agm005805025 · Space group: C2/c (#15)

Basic Information

Formula
Sr4SnIr
Alex-ID
agm005805025
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
429.15
ų
Cell a
6.6579
Å
Cell b
8.8215
Å
Cell c
8.8215
Å
α angle
112.89
°
β angle
104.00
°
γ angle
104.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4SnIr
Sr
8.00 · 66.7%
Sn
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-43.5590
eV
Raw total energy
-43.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.3844
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sr3SnIr Sr2Sn Sr4Ir

Computed at

2023-07-31 09:31:00.569401

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: agm005805025).

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 agm005805025
data_agm005805025
_cell_length_a     6.65787
_cell_length_b     8.82146
_cell_length_c     8.82146
_cell_angle_alpha  112.89087
_cell_angle_beta   104.00057
_cell_angle_gamma  104.00056
_cell_volume       429.15172
_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 0.82030 0.65112 0.77949 1.00000
  Sr2 Sr 0.06995 0.94772 0.28138 1.00000
  Sr3 Sr 0.67970 0.22051 0.34888 1.00000
  Sr4 Sr 0.43005 0.71862 0.05228 1.00000
  Sr5 Sr 0.56995 0.28138 0.94772 1.00000
  Sr6 Sr 0.32030 0.77949 0.65112 1.00000
  Sr7 Sr 0.93005 0.05228 0.71862 1.00000
  Sr8 Sr 0.17970 0.34888 0.22051 1.00000
  Sn1 Sn 0.75000 0.63496 0.36504 1.00000
  Sn2 Sn 0.25000 0.36504 0.63496 1.00000
  Ir1 Ir 0.25000 0.99929 0.00071 1.00000
  Ir2 Ir 0.75000 0.00071 0.99929 1.00000
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