Navigation

HEAS Data Platform · Materials Science Database

Y2ScIr3

Alexandria ALEX

Alex-ID: agm015598677 · Space group: Immm (#71)

Basic Information

Formula
Y2ScIr3
Alex-ID
agm015598677
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.37
ų
Cell a
5.7336
Å
Cell b
5.7351
Å
Cell c
8.1378
Å
α angle
69.33
°
β angle
83.45
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScIr3
Y
4.00 · 33.3%
Sc
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.7627
eV/atom
Corrected total energy
-100.8341
eV
Raw total energy
-100.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
3.4058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_913_spg71

Decomposition

Y4Ir3 ScIr YIr2

Computed at

2025-04-14 07:56:03

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: agm015598677).

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 agm015598677
data_agm015598677
_cell_length_a     5.73361
_cell_length_b     5.73514
_cell_length_c     8.13778
_cell_angle_alpha  69.33235
_cell_angle_beta   83.44916
_cell_angle_gamma  70.75074
_cell_volume       236.37500
_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 0.99837 0.16998 0.66233 1.00000
  Y2 Y 0.49857 0.67007 0.66235 1.00000
  Y3 Y 0.50143 0.32993 0.33765 1.00000
  Y4 Y 0.00163 0.83002 0.33767 1.00000
  Sc1 Sc 0.25015 0.25013 0.00002 1.00000
  Sc2 Sc 0.74985 0.74987 0.99998 1.00000
  Ir1 Ir 0.24977 0.75024 0.00001 1.00000
  Ir2 Ir 0.75023 0.24976 0.99999 1.00000
  Ir3 Ir 0.99902 0.64123 0.71940 1.00000
  Ir4 Ir 0.50130 0.85851 0.28061 1.00000
  Ir5 Ir 0.49870 0.14149 0.71939 1.00000
  Ir6 Ir 0.00098 0.35877 0.28060 1.00000
Get direct link