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Y2ScIr3

Alexandria ALEX

Alex-ID: agm040999956 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2ScIr3
Alex-ID
agm040999956
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
230.81
ų
Cell a
5.7080
Å
Cell b
5.7080
Å
Cell c
8.1799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.0133
eV/atom
Formation energy
-0.8482
eV/atom
Corrected total energy
-101.8597
eV
Raw total energy
-101.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_631_spg194

Decomposition

Y4Ir3 ScIr YIr2

Computed at

2025-04-15 09:16:22

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: agm040999956).

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 agm040999956
data_agm040999956
_cell_length_a     5.70802
_cell_length_b     5.70802
_cell_length_c     8.17994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.80828
_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 0.66667 0.33333 0.43881 1.00000
  Y2 Y 0.33333 0.66667 0.56119 1.00000
  Y3 Y 0.33333 0.66667 0.93881 1.00000
  Y4 Y 0.66667 0.33333 0.06119 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.17292 0.34584 0.25000 1.00000
  Ir2 Ir 0.34584 0.17292 0.75000 1.00000
  Ir3 Ir 0.82708 0.65416 0.75000 1.00000
  Ir4 Ir 0.17292 0.82708 0.25000 1.00000
  Ir5 Ir 0.82708 0.17292 0.75000 1.00000
  Ir6 Ir 0.65416 0.82708 0.25000 1.00000
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