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Pr3Cu2(As2Pd)2

Alexandria ALEX

Alex-ID: agm024362166 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3Cu2(As2Pd)2
Alex-ID
agm024362166
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
236.05
ų
Cell a
4.3131
Å
Cell b
4.3131
Å
Cell c
14.6524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cu2(As2Pd)2
Pr
3.00 · 27.3%
Cu
2.00 · 18.2%
As
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.9030
eV/atom
Corrected total energy
-61.5888
eV
Raw total energy
-61.5888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

PrCuAs2 Pr7As12Pd17 PrAs Cu

Computed at

2025-03-14 13:23:56

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: agm024362166).

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 agm024362166
data_agm024362166
_cell_length_a     4.31308
_cell_length_b     4.31308
_cell_length_c     14.65235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.05474
_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 0.71887 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.28113 1.00000
  Cu1 Cu 0.66667 0.33333 0.43220 1.00000
  Cu2 Cu 0.33333 0.66667 0.56780 1.00000
  As1 As 0.66667 0.33333 0.13608 1.00000
  As2 As 0.33333 0.66667 0.86392 1.00000
  As3 As 0.66667 0.33333 0.60305 1.00000
  As4 As 0.33333 0.66667 0.39695 1.00000
  Pd1 Pd 0.66667 0.33333 0.85624 1.00000
  Pd2 Pd 0.33333 0.66667 0.14376 1.00000
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