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Y3Zn2Ir

Alexandria ALEX

Alex-ID: agm033608640 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3Zn2Ir
Alex-ID
agm033608640
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
261.81
ų
Cell a
4.9842
Å
Cell b
4.9842
Å
Cell c
12.1693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn2Ir
Y
6.00 · 50.0%
Zn
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.5442
eV/atom
Corrected total energy
-68.1438
eV
Raw total energy
-68.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
6.7401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Y6Zn5Ir Y5Ir3 YZn2

Computed at

2025-04-15 11:11:32

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: agm033608640).

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 agm033608640
data_agm033608640
_cell_length_a     4.98425
_cell_length_b     4.98425
_cell_length_c     12.16925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.81441
_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 0.33333 0.66667 0.41623 1.00000
  Y2 Y 0.66667 0.33333 0.09298 1.00000
  Y3 Y 0.00000 0.00000 0.74398 1.00000
  Y4 Y 0.00000 0.00000 0.25602 1.00000
  Y5 Y 0.33333 0.66667 0.90702 1.00000
  Y6 Y 0.66667 0.33333 0.58377 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33333 0.66667 0.15720 1.00000
  Zn3 Zn 0.66667 0.33333 0.84280 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.66380 1.00000
  Ir2 Ir 0.66667 0.33333 0.33620 1.00000
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