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Pr2CdCu3

Alexandria ALEX

Alex-ID: agm017339032 · Space group: Cm (#8)

Basic Information

Formula
Pr2CdCu3
Alex-ID
agm017339032
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.93
ų
Cell a
5.4884
Å
Cell b
5.4884
Å
Cell c
7.1537
Å
α angle
56.65
°
β angle
123.35
°
γ angle
131.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdCu3
Pr
2.00 · 33.3%
Cd
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-23.8676
eV
Raw total energy
-23.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4881_spg8

Decomposition

PrCu2 PrCd2

Computed at

2025-04-13 18:41:35

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: agm017339032).

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 agm017339032
data_agm017339032
_cell_length_a     5.48842
_cell_length_b     5.48842
_cell_length_c     7.15374
_cell_angle_alpha  56.64832
_cell_angle_beta   123.35168
_cell_angle_gamma  131.98195
_cell_volume       127.92621
_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 0.44188 0.55812 0.19210 1.00000
  Pr2 Pr 0.55630 0.44370 0.80188 1.00000
  Cd1 Cd 0.82764 0.17236 0.40577 1.00000
  Cu1 Cu 0.18370 0.81630 0.60360 1.00000
  Cu2 Cu 0.14142 0.85858 0.18965 1.00000
  Cu3 Cu 0.84829 0.15171 0.80701 1.00000
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