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YZrIr

Alexandria ALEX

Alex-ID: agm005644127 · Space group: P-62m (#189)

Basic Information

Formula
YZrIr
Alex-ID
agm005644127
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
403.27
ų
Cell a
7.0827
Å
Cell b
8.4675
Å
Cell c
8.4675
Å
α angle
66.49
°
β angle
65.28
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrIr
Y
6.00 · 33.3%
Zr
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.6891
eV/atom
Corrected total energy
-155.6377
eV
Raw total energy
-155.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
20.4378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

YZrIr

Computed at

2023-06-18 14:35:52.934096

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: agm005644127).

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 agm005644127
data_agm005644127
_cell_length_a     7.08268
_cell_length_b     8.46748
_cell_length_c     8.46748
_cell_angle_alpha  66.49453
_cell_angle_beta   65.27722
_cell_angle_gamma  65.27722
_cell_volume       403.26641
_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 0.16961 0.04182 0.54182 1.00000
  Y2 Y 0.75324 0.95818 0.45818 1.00000
  Y3 Y 0.33716 0.75005 0.25005 1.00000
  Y4 Y 0.33726 0.24995 0.74995 1.00000
  Y5 Y 0.75339 0.45813 0.95813 1.00000
  Y6 Y 0.16965 0.54187 0.04187 1.00000
  Zr1 Zr 0.00858 1.00000 1.00000 1.00000
  Zr2 Zr 0.00858 0.50000 0.50000 1.00000
  Zr3 Zr 0.75378 0.37212 0.37202 1.00000
  Zr4 Zr 0.49792 0.62788 0.62798 1.00000
  Zr5 Zr 0.49792 0.12798 0.12788 1.00000
  Zr6 Zr 0.75378 0.87202 0.87212 1.00000
  Ir1 Ir 0.75239 0.24993 0.74993 1.00000
  Ir2 Ir 0.75225 0.75007 0.25007 1.00000
  Ir3 Ir 0.08717 0.16639 0.16630 1.00000
  Ir4 Ir 0.41986 0.83361 0.83370 1.00000
  Ir5 Ir 0.41986 0.33370 0.33361 1.00000
  Ir6 Ir 0.08717 0.66630 0.66639 1.00000
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