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DyZnIr

Alexandria ALEX

Alex-ID: agm070490604 · Space group: I4/mmm (#139)

Basic Information

Formula
DyZnIr
Alex-ID
agm070490604
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.21
ų
Cell a
7.7550
Å
Cell b
7.7550
Å
Cell c
7.7550
Å
α angle
150.01
°
β angle
150.01
°
γ angle
42.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZnIr
Dy
2.00 · 33.3%
Zn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.6545
eV/atom
Corrected total energy
-33.4127
eV
Raw total energy
-33.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
2.4331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_506_spg12

Decomposition

DyZnIr

Computed at

2025-04-16 05:50:42

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: agm070490604).

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 agm070490604
data_agm070490604
_cell_length_a     7.75503
_cell_length_b     7.75503
_cell_length_c     7.75503
_cell_angle_alpha  150.01317
_cell_angle_beta   150.01317
_cell_angle_gamma  42.92208
_cell_volume       116.20511
_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 0.32576 0.32576 0.00000 1.00000
  Dy2 Dy 0.67424 0.67424 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.88024 0.88024 0.00000 1.00000
  Ir2 Ir 0.11976 0.11976 0.00000 1.00000
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