Navigation

HEAS Data Platform · Materials Science Database

Dy3Zn2Ir

Alexandria ALEX

Alex-ID: agm034237523 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Zn2Ir
Alex-ID
agm034237523
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.72
ų
Cell a
7.8248
Å
Cell b
7.8248
Å
Cell c
3.5424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn2Ir
Dy
3.00 · 50.0%
Zn
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5475
eV/atom
Corrected total energy
-28.5136
eV
Raw total energy
-28.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.9702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5274_spg1

Decomposition

Dy6Zn5Ir Dy5Ir3 DyZn2

Computed at

2025-03-02 05:52:45

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: agm034237523).

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 agm034237523
data_agm034237523
_cell_length_a     7.82480
_cell_length_b     7.82480
_cell_length_c     3.54244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.93700
_cell_volume       130.72082
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.65612 0.34388 0.00000 1.00000
  Dy3 Dy 0.34388 0.65612 0.00000 1.00000
  Zn1 Zn 0.17652 0.82348 0.50000 1.00000
  Zn2 Zn 0.82348 0.17652 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link