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Y3MgIr3

Alexandria ALEX

Alex-ID: agm044996418 · Space group: Cmcm (#63)

Basic Information

Formula
Y3MgIr3
Alex-ID
agm044996418
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.43
ų
Cell a
5.5501
Å
Cell b
5.5501
Å
Cell c
13.7720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3MgIr3
Y
6.00 · 42.9%
Mg
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.7543
eV/atom
Corrected total energy
-105.6942
eV
Raw total energy
-105.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
8.0163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

Y4Ir3 Y2MgIr2 YIr2

Computed at

2025-01-21 04:17:18

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: agm044996418).

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 agm044996418
data_agm044996418
_cell_length_a     5.55007
_cell_length_b     5.55007
_cell_length_c     13.77200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.72049
_cell_volume       301.43058
_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 0.30377 0.69623 0.89479 1.00000
  Y2 Y 0.69623 0.30377 0.10521 1.00000
  Y3 Y 0.30377 0.69623 0.60521 1.00000
  Y4 Y 0.69623 0.30377 0.39479 1.00000
  Y5 Y 0.02027 0.97973 0.75000 1.00000
  Y6 Y 0.97973 0.02027 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.59590 0.40410 0.90654 1.00000
  Ir2 Ir 0.40410 0.59590 0.09346 1.00000
  Ir3 Ir 0.59590 0.40410 0.59346 1.00000
  Ir4 Ir 0.40410 0.59590 0.40654 1.00000
  Ir5 Ir 0.74069 0.25931 0.75000 1.00000
  Ir6 Ir 0.25931 0.74069 0.25000 1.00000
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