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Sr3Si5Ir6

Alexandria ALEX

Alex-ID: agm005703079 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr3Si5Ir6
Alex-ID
agm005703079
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
519.66
ų
Cell a
4.0095
Å
Cell b
10.2334
Å
Cell c
12.6651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Si5Ir6
Sr
6.00 · 21.4%
Si
10.00 · 35.7%
Ir
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.7243
eV/atom
Corrected total energy
-190.9801
eV
Raw total energy
-190.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
7.8958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

SrIr2 Sr(SiIr)2

Computed at

2023-06-30 13:55:58.934957

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: agm005703079).

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 agm005703079
data_agm005703079
_cell_length_a     4.00949
_cell_length_b     10.23336
_cell_length_c     12.66512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.65632
_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 0.00000 0.25095 0.64560 1.00000
  Sr2 Sr 0.50000 0.74905 0.14560 1.00000
  Sr3 Sr 0.50000 0.74905 0.85440 1.00000
  Sr4 Sr 0.00000 0.26298 0.00000 1.00000
  Sr5 Sr 0.50000 0.73702 0.50000 1.00000
  Sr6 Sr 0.00000 0.25095 0.35440 1.00000
  Si1 Si 0.00000 0.50702 0.86982 1.00000
  Si2 Si 0.00000 0.85148 0.67887 1.00000
  Si3 Si 0.00000 0.91830 0.00000 1.00000
  Si4 Si 0.50000 0.49298 0.63018 1.00000
  Si5 Si 0.50000 0.08170 0.50000 1.00000
  Si6 Si 0.00000 0.50702 0.13018 1.00000
  Si7 Si 0.50000 0.49298 0.36982 1.00000
  Si8 Si 0.00000 0.85148 0.32113 1.00000
  Si9 Si 0.50000 0.14852 0.82113 1.00000
  Si10 Si 0.50000 0.14852 0.17887 1.00000
  Ir1 Ir 0.00000 0.01652 0.82900 1.00000
  Ir2 Ir 0.50000 0.98348 0.67100 1.00000
  Ir3 Ir 0.50000 0.39363 0.80280 1.00000
  Ir4 Ir 0.50000 0.50258 0.00000 1.00000
  Ir5 Ir 0.00000 0.49742 0.50000 1.00000
  Ir6 Ir 0.00000 0.60637 0.69720 1.00000
  Ir7 Ir 0.00000 0.60637 0.30280 1.00000
  Ir8 Ir 0.50000 0.03449 0.00000 1.00000
  Ir9 Ir 0.00000 0.01652 0.17100 1.00000
  Ir10 Ir 0.50000 0.39363 0.19720 1.00000
  Ir11 Ir 0.00000 0.96551 0.50000 1.00000
  Ir12 Ir 0.50000 0.98348 0.32900 1.00000
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