Navigation

HEAS Data Platform · Materials Science Database

PrCdCu

Alexandria ALEX

Alex-ID: agm015665697 · Space group: C2/m (#12)

Basic Information

Formula
PrCdCu
Alex-ID
agm015665697
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.08
ų
Cell a
6.6232
Å
Cell b
6.6232
Å
Cell c
5.3371
Å
α angle
79.36
°
β angle
100.64
°
γ angle
142.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCdCu
Pr
2.00 · 33.3%
Cd
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-21.0148
eV
Raw total energy
-21.0148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
4.5713
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_569_spg2

Decomposition

PrCu2 PrCd2

Computed at

2025-04-14 10:22:36

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: agm015665697).

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 agm015665697
data_agm015665697
_cell_length_a     6.62318
_cell_length_b     6.62318
_cell_length_c     5.33713
_cell_angle_alpha  79.36333
_cell_angle_beta   100.63667
_cell_angle_gamma  142.08987
_cell_volume       141.08366
_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 0.87473 0.12527 0.19587 1.00000
  Pr2 Pr 0.12527 0.87473 0.80413 1.00000
  Cd1 Cd 0.58151 0.41849 0.27967 1.00000
  Cd2 Cd 0.41849 0.58151 0.72033 1.00000
  Cu1 Cu 0.77357 0.22643 0.64096 1.00000
  Cu2 Cu 0.22643 0.77357 0.35904 1.00000
Get direct link