Navigation

HEAS Data Platform · Materials Science Database

Dy2CrPd9

Alexandria ALEX

Alex-ID: agm044019227 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy2CrPd9
Alex-ID
agm044019227
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
199.80
ų
Cell a
4.0640
Å
Cell b
4.0640
Å
Cell c
12.0974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CrPd9
Dy
2.00 · 16.7%
Cr
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5952
eV/atom
Corrected total energy
-72.7090
eV
Raw total energy
-72.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7908
Total magnetisation
2.7396
μB

Additional Information

Prototype ID

AB2C9_313_spg10

Decomposition

CrPd3 DyPd3

Computed at

2024-11-07 06:00:42.133028

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: agm044019227).

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 agm044019227
data_agm044019227
_cell_length_a     4.06396
_cell_length_b     4.06396
_cell_length_c     12.09737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.79699
_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 0.50000 0.50000 0.32754 1.00000
  Dy2 Dy 0.50000 0.50000 0.67246 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.32699 1.00000
  Pd3 Pd 0.00000 0.00000 0.67301 1.00000
  Pd4 Pd 0.00000 0.50000 0.15354 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.00000 0.50000 0.84646 1.00000
  Pd7 Pd 0.50000 0.00000 0.15354 1.00000
  Pd8 Pd 0.50000 0.00000 0.50000 1.00000
  Pd9 Pd 0.50000 0.00000 0.84646 1.00000
Get direct link