Navigation

HEAS Data Platform · Materials Science Database

PrDy(YCd2)2

Alexandria ALEX

Alex-ID: agm044436085 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrDy(YCd2)2
Alex-ID
agm044436085
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.02
ų
Cell a
9.2774
Å
Cell b
9.2774
Å
Cell c
9.2774
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy(YCd2)2
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
Y
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3203
eV/atom
Corrected total energy
-28.5708
eV
Raw total energy
-28.5708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.7109
Total magnetisation
0.8967
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

DyYCd2 PrCd YCd

Computed at

2025-01-19 11:33:25

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: agm044436085).

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 agm044436085
data_agm044436085
_cell_length_a     9.27738
_cell_length_b     9.27738
_cell_length_c     9.27738
_cell_angle_alpha  33.53134
_cell_angle_beta   33.53134
_cell_angle_gamma  33.53134
_cell_volume       217.01877
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.24888 0.24888 0.24888 1.00000
  Y2 Y 0.75112 0.75112 0.75112 1.00000
  Cd1 Cd 0.62290 0.62290 0.62290 1.00000
  Cd2 Cd 0.12658 0.12658 0.12658 1.00000
  Cd3 Cd 0.87342 0.87342 0.87342 1.00000
  Cd4 Cd 0.37710 0.37710 0.37710 1.00000
Get direct link