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DyZn3Pd2

Alexandria ALEX

Alex-ID: agm034141582 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
DyZn3Pd2
Alex-ID
agm034141582
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.53
ų
Cell a
5.3050
Å
Cell b
5.3050
Å
Cell c
4.1677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn3Pd2
Dy
1.00 · 16.7%
Zn
3.00 · 50.0%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5575
eV/atom
Corrected total energy
-22.1689
eV
Raw total energy
-22.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

DyZn3Pd2

Computed at

2024-09-13 13:23:43.784794

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: agm034141582).

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 agm034141582
data_agm034141582
_cell_length_a     5.30496
_cell_length_b     5.30496
_cell_length_c     4.16765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.97570
_cell_volume       104.52763
_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
  Zn1 Zn 0.66466 0.33534 0.00000 1.00000
  Zn2 Zn 0.33534 0.66466 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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