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Y3Si4Ir7

Alexandria ALEX

Alex-ID: agm005695920 · Space group: C2/m (#12)

Basic Information

Formula
Y3Si4Ir7
Alex-ID
agm005695920
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.12
ų
Cell a
4.0287
Å
Cell b
7.8042
Å
Cell c
8.2021
Å
α angle
70.42
°
β angle
75.78
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Si4Ir7
Y
3.00 · 21.4%
Si
4.00 · 28.6%
Ir
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.9569
eV/atom
Corrected total energy
-116.5051
eV
Raw total energy
-116.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
5.2394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Y4Si9Ir13 Y(SiIr)2 YIr2

Computed at

2023-06-29 17:28:22.822609

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: agm005695920).

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 agm005695920
data_agm005695920
_cell_length_a     4.02866
_cell_length_b     7.80420
_cell_length_c     8.20210
_cell_angle_alpha  70.42044
_cell_angle_beta   75.78348
_cell_angle_gamma  75.04216
_cell_volume       231.12104
_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 0.32619 0.17629 0.17133 1.00000
  Y2 Y 0.67381 0.82371 0.82867 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66758 0.44483 0.22001 1.00000
  Si2 Si 0.33242 0.55517 0.77999 1.00000
  Si3 Si 0.88644 0.89345 0.33368 1.00000
  Si4 Si 0.11356 0.10655 0.66632 1.00000
  Ir1 Ir 0.30620 0.84312 0.54448 1.00000
  Ir2 Ir 0.49472 0.23499 0.77556 1.00000
  Ir3 Ir 0.83758 0.40300 0.92185 1.00000
  Ir4 Ir 0.69380 0.15688 0.45552 1.00000
  Ir5 Ir 0.16242 0.59700 0.07815 1.00000
  Ir6 Ir 0.00000 0.00000 0.00000 1.00000
  Ir7 Ir 0.50528 0.76501 0.22444 1.00000
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