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Pr2CuPd3

Alexandria ALEX

Alex-ID: agm005682923 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2CuPd3
Alex-ID
agm005682923
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
263.30
ų
Cell a
5.8833
Å
Cell b
5.8833
Å
Cell c
8.5999
Å
α angle
106.44
°
β angle
106.44
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuPd3
Pr
4.00 · 33.3%
Cu
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.6095
eV/atom
Corrected total energy
-65.9262
eV
Raw total energy
-65.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
5.6301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

PrCu3Pd2 Pr3Pd5 PrPd

Computed at

2023-08-17 15:54:09.017953

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: agm005682923).

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 agm005682923
data_agm005682923
_cell_length_a     5.88335
_cell_length_b     5.88335
_cell_length_c     8.59988
_cell_angle_alpha  106.44309
_cell_angle_beta   106.44308
_cell_angle_gamma  99.93181
_cell_volume       263.29665
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75167 0.75167 0.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.24833 0.24833 0.00000 1.00000
  Cu1 Cu 0.33327 0.33327 0.66653 1.00000
  Cu2 Cu 0.66673 0.66673 0.33347 1.00000
  Pd1 Pd 0.65475 0.17212 0.82687 1.00000
  Pd2 Pd 0.82788 0.34525 0.17313 1.00000
  Pd3 Pd 0.34525 0.82788 0.17313 1.00000
  Pd4 Pd 0.17212 0.65475 0.82687 1.00000
  Pd5 Pd 0.82868 0.82868 0.65736 1.00000
  Pd6 Pd 0.17132 0.17132 0.34264 1.00000
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