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SrY3Ir

Alexandria ALEX

Alex-ID: agm003148784 · Space group: Cm (#8)

Basic Information

Formula
SrY3Ir
Alex-ID
agm003148784
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.51
ų
Cell a
6.7583
Å
Cell b
7.7919
Å
Cell c
7.7917
Å
α angle
119.75
°
β angle
74.38
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrY3Ir
Y
6.00 · 60.0%
Sr
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.3124
eV/atom
Corrected total energy
-63.0029
eV
Raw total energy
-63.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.2410
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_662_spg12

Decomposition

Y3Ir Sr

Computed at

2016-03-11 07:38:35

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: agm003148784).

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 agm003148784
data_agm003148784
_cell_length_a     6.75829
_cell_length_b     7.79189
_cell_length_c     7.79171
_cell_angle_alpha  119.75294
_cell_angle_beta   74.37588
_cell_angle_gamma  105.62515
_cell_volume       338.51040
_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 0.87853 0.89199 0.76977 1.00000
  Y2 Y 0.88041 0.90817 0.28869 1.00000
  Y3 Y 0.88074 0.37234 0.75310 1.00000
  Y4 Y 0.35771 0.64106 0.54625 1.00000
  Y5 Y 0.35781 0.11485 0.02014 1.00000
  Y6 Y 0.35748 0.13268 0.52768 1.00000
  Sr1 Sr 0.85635 0.39354 0.26843 1.00000
  Sr2 Sr 0.40237 0.62760 0.03271 1.00000
  Ir1 Ir 0.61101 0.01229 0.64889 1.00000
  Ir2 Ir 0.10309 0.75059 0.91056 1.00000
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