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Y2Si3Ir

Alexandria ALEX

Alex-ID: agm003427858 · Space group: Fmmm (#69)

Basic Information

Formula
Y2Si3Ir
Alex-ID
agm003427858
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
233.80
ų
Cell a
5.7550
Å
Cell b
5.7550
Å
Cell c
8.1426
Å
α angle
110.58
°
β angle
110.58
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Si3Ir
Y
4.00 · 33.3%
Si
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.9208
eV/atom
Corrected total energy
-87.1619
eV
Raw total energy
-87.1619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.0916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Y2Si5Ir3 YSi

Computed at

2022-02-14 16:03:16.669294

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: agm003427858).

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 agm003427858
data_agm003427858
_cell_length_a     5.75503
_cell_length_b     5.75503
_cell_length_c     8.14263
_cell_angle_alpha  110.57897
_cell_angle_beta   110.57897
_cell_angle_gamma  90.30658
_cell_volume       233.79621
_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 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.74863 0.74863 0.00000 1.00000
  Y3 Y 0.75000 0.25000 0.50000 1.00000
  Y4 Y 0.25137 0.25137 0.00000 1.00000
  Si1 Si 0.33347 0.83383 0.16730 1.00000
  Si2 Si 0.16617 0.66653 0.83270 1.00000
  Si3 Si 0.66653 0.16617 0.83270 1.00000
  Si4 Si 0.83383 0.33347 0.16730 1.00000
  Si5 Si 0.16705 0.16705 0.33410 1.00000
  Si6 Si 0.83295 0.83295 0.66590 1.00000
  Ir1 Ir 0.66630 0.66630 0.33260 1.00000
  Ir2 Ir 0.33370 0.33370 0.66740 1.00000
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