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Y2Si5IrOs2

Alexandria ALEX

Alex-ID: agm037293190 · Space group: C2/c (#15)

Basic Information

Formula
Y2Si5IrOs2
Alex-ID
agm037293190
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.61
ų
Cell a
8.1221
Å
Cell b
8.1221
Å
Cell c
5.7628
Å
α angle
70.97
°
β angle
70.97
°
γ angle
93.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Si5IrOs2
Y
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
2.00 · 10.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.7996
eV/atom
Corrected total energy
-158.7147
eV
Raw total energy
-158.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
6.4329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Y2Si5Os3 Y2Si5Ir2Os

Computed at

2024-11-01 07:20:03.216371

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: agm037293190).

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 agm037293190
data_agm037293190
_cell_length_a     8.12211
_cell_length_b     8.12211
_cell_length_c     5.76284
_cell_angle_alpha  70.96510
_cell_angle_beta   70.96510
_cell_angle_gamma  93.58463
_cell_volume       333.60581
_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
  Y1 Y 0.13387 0.40060 0.24169 1.00000
  Y2 Y 0.59940 0.86613 0.25831 1.00000
  Y3 Y 0.86613 0.59940 0.75831 1.00000
  Y4 Y 0.40060 0.13387 0.74169 1.00000
  Si1 Si 0.93564 0.73198 0.16781 1.00000
  Si2 Si 0.26802 0.06436 0.33219 1.00000
  Si3 Si 0.06436 0.26802 0.83219 1.00000
  Si4 Si 0.73198 0.93564 0.66781 1.00000
  Si5 Si 0.48609 0.51391 0.25000 1.00000
  Si6 Si 0.51391 0.48609 0.75000 1.00000
  Si7 Si 0.79300 0.20700 0.25000 1.00000
  Si8 Si 0.20700 0.79300 0.75000 1.00000
  Si9 Si 0.22841 0.77159 0.25000 1.00000
  Si10 Si 0.77159 0.22841 0.75000 1.00000
  Ir1 Ir 0.99924 0.00076 0.25000 1.00000
  Ir2 Ir 0.00076 0.99924 0.75000 1.00000
  Os1 Os 0.74387 0.45731 0.36762 1.00000
  Os2 Os 0.54269 0.25613 0.13238 1.00000
  Os3 Os 0.25613 0.54269 0.63238 1.00000
  Os4 Os 0.45731 0.74387 0.86762 1.00000
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