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DyCdPd

Alexandria ALEX

Alex-ID: agm070010568 · Space group: C2/m (#12)

Basic Information

Formula
DyCdPd
Alex-ID
agm070010568
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.16
ų
Cell a
5.4408
Å
Cell b
5.4408
Å
Cell c
7.6437
Å
α angle
62.42
°
β angle
117.58
°
γ angle
137.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCdPd
Dy
2.00 · 33.3%
Cd
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.6715
eV/atom
Corrected total energy
-25.4694
eV
Raw total energy
-25.4694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
3.2420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

DyCdPd

Computed at

2024-12-06 01:57:23

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: agm070010568).

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 agm070010568
data_agm070010568
_cell_length_a     5.44077
_cell_length_b     5.44077
_cell_length_c     7.64369
_cell_angle_alpha  62.42488
_cell_angle_beta   117.57512
_cell_angle_gamma  137.29841
_cell_volume       133.15503
_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 0.43461 0.56539 0.67430 1.00000
  Dy2 Dy 0.56539 0.43461 0.32570 1.00000
  Cd1 Cd 0.16642 0.83358 0.06394 1.00000
  Cd2 Cd 0.83358 0.16642 0.93606 1.00000
  Pd1 Pd 0.85422 0.14578 0.33906 1.00000
  Pd2 Pd 0.14578 0.85422 0.66094 1.00000
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