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Pr3DyCd4

Alexandria ALEX

Alex-ID: agm044777979 · Space group: R-3m (#166)

Basic Information

Formula
Pr3DyCd4
Alex-ID
agm044777979
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.87
ų
Cell a
9.4382
Å
Cell b
9.4382
Å
Cell c
9.4382
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyCd4
Pr
3.00 · 37.5%
Dy
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-25.0755
eV
Raw total energy
-25.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.4658
Total magnetisation
1.2856
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

DyCd PrCd

Computed at

2024-12-10 14:59:50

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: agm044777979).

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 agm044777979
data_agm044777979
_cell_length_a     9.43823
_cell_length_b     9.43823
_cell_length_c     9.43823
_cell_angle_alpha  33.48055
_cell_angle_beta   33.48055
_cell_angle_gamma  33.48055
_cell_volume       227.87334
_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 0.24924 0.24924 0.24924 1.00000
  Pr2 Pr 0.75076 0.75076 0.75076 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62303 0.62303 0.62303 1.00000
  Cd2 Cd 0.12676 0.12676 0.12676 1.00000
  Cd3 Cd 0.87324 0.87324 0.87324 1.00000
  Cd4 Cd 0.37697 0.37697 0.37697 1.00000
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