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DyZrIr

Alexandria ALEX

Alex-ID: agm005677627 · Space group: P-62m (#189)

Basic Information

Formula
DyZrIr
Alex-ID
agm005677627
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
401.47
ų
Cell a
7.0824
Å
Cell b
8.4563
Å
Cell c
8.4563
Å
α angle
66.26
°
β angle
65.24
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrIr
Dy
6.00 · 33.3%
Zr
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.6914
eV/atom
Corrected total energy
-144.5233
eV
Raw total energy
-144.5233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
19.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

DyZr3Ir2 Dy5Ir3 Dy7Ir3

Computed at

2023-06-18 15:16:12.403867

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: agm005677627).

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 agm005677627
data_agm005677627
_cell_length_a     7.08235
_cell_length_b     8.45626
_cell_length_c     8.45626
_cell_angle_alpha  66.26199
_cell_angle_beta   65.24344
_cell_angle_gamma  65.24344
_cell_volume       401.47275
_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
  Dy1 Dy 0.16878 0.04226 0.54225 1.00000
  Dy2 Dy 0.75329 0.95775 0.45774 1.00000
  Dy3 Dy 0.33804 0.74999 0.24999 1.00000
  Dy4 Dy 0.33802 0.25001 0.75001 1.00000
  Dy5 Dy 0.75343 0.45777 0.95777 1.00000
  Dy6 Dy 0.16897 0.54223 0.04223 1.00000
  Zr1 Zr 0.00841 0.00000 0.00000 1.00000
  Zr2 Zr 0.00841 0.50000 0.50000 1.00000
  Zr3 Zr 0.75385 0.37211 0.37214 1.00000
  Zr4 Zr 0.49810 0.62789 0.62786 1.00000
  Zr5 Zr 0.49810 0.12786 0.12789 1.00000
  Zr6 Zr 0.75385 0.87214 0.87211 1.00000
  Ir1 Ir 0.75208 0.25005 0.75005 1.00000
  Ir2 Ir 0.75218 0.74995 0.24995 1.00000
  Ir3 Ir 0.08722 0.16628 0.16632 1.00000
  Ir4 Ir 0.41982 0.83372 0.83368 1.00000
  Ir5 Ir 0.41982 0.33368 0.33372 1.00000
  Ir6 Ir 0.08722 0.66632 0.66628 1.00000
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