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DyZrCd

Alexandria ALEX

Alex-ID: agm005689916 · Space group: P4/nmm (#129)

Basic Information

Formula
DyZrCd
Alex-ID
agm005689916
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
150.04
ų
Cell a
3.3323
Å
Cell b
3.3322
Å
Cell c
13.5122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrCd
Dy
2.00 · 33.3%
Zr
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-28.6624
eV
Raw total energy
-28.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.3699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Zr DyCd

Computed at

2023-06-19 13:04:29.010052

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: agm005689916).

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 agm005689916
data_agm005689916
_cell_length_a     3.33234
_cell_length_b     3.33220
_cell_length_c     13.51217
_cell_angle_alpha  90.00119
_cell_angle_beta   90.00236
_cell_angle_gamma  89.99276
_cell_volume       150.03934
_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 0.87241 0.29105 0.50072 1.00000
  Dy2 Dy 0.37227 0.79143 0.01159 1.00000
  Zr1 Zr 0.87221 0.29153 0.83565 1.00000
  Zr2 Zr 0.37234 0.79127 0.67662 1.00000
  Cd1 Cd 0.87274 0.29074 0.18259 1.00000
  Cd2 Cd 0.37261 0.79068 0.32973 1.00000
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