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SrSi3Ir2

Alexandria ALEX

Alex-ID: agm005871802 · Space group: C2/m (#12)

Basic Information

Formula
SrSi3Ir2
Alex-ID
agm005871802
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.62
ų
Cell a
4.0397
Å
Cell b
8.3396
Å
Cell c
9.6878
Å
α angle
102.55
°
β angle
90.00
°
γ angle
104.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSi3Ir2
Sr
3.00 · 16.7%
Si
9.00 · 50.0%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.6137
eV/atom
Corrected total energy
-118.0887
eV
Raw total energy
-118.0887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

SrSi3Ir Si5Ir3 Sr(SiIr)2

Computed at

2023-08-24 23:44:25.108219

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: agm005871802).

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 agm005871802
data_agm005871802
_cell_length_a     4.03974
_cell_length_b     8.33963
_cell_length_c     9.68784
_cell_angle_alpha  102.54855
_cell_angle_beta   90.00000
_cell_angle_gamma  104.01651
_cell_volume       308.62317
_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 0.15295 0.30589 0.69821 1.00000
  Sr2 Sr 0.84705 0.69411 0.30179 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.04606 0.09213 0.36480 1.00000
  Si2 Si 0.95394 0.90787 0.63520 1.00000
  Si3 Si 0.22150 0.44301 0.37687 1.00000
  Si4 Si 0.77850 0.55699 0.62313 1.00000
  Si5 Si 0.64040 0.28081 0.18322 1.00000
  Si6 Si 0.35960 0.71919 0.81678 1.00000
  Si7 Si 0.50000 0.00000 0.50000 1.00000
  Si8 Si 0.35461 0.70921 0.06831 1.00000
  Si9 Si 0.64539 0.29079 0.93169 1.00000
  Ir1 Ir 0.20822 0.41644 0.09162 1.00000
  Ir2 Ir 0.79178 0.58356 0.90838 1.00000
  Ir3 Ir 0.49208 0.98417 0.23822 1.00000
  Ir4 Ir 0.50792 0.01583 0.76178 1.00000
  Ir5 Ir 0.35328 0.70656 0.56435 1.00000
  Ir6 Ir 0.64672 0.29344 0.43565 1.00000
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