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PrCuPdN

Alexandria ALEX

Alex-ID: agm005209574 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PrCuPdN
Alex-ID
agm005209574
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
133.93
ų
Cell a
3.7853
Å
Cell b
3.7853
Å
Cell c
9.3469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCuPdN
Pr
2.00 · 25.0%
Cu
2.00 · 25.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.7006
eV/atom
Corrected total energy
-49.7834
eV
Raw total energy
-49.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1542
eV
DOS at Fermi level
1.8002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1532_spg129

Decomposition

Cu2Pd Pr2PdN2

Computed at

2022-07-10 15:23:39.047075

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: agm005209574).

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 agm005209574
data_agm005209574
_cell_length_a     3.78531
_cell_length_b     3.78531
_cell_length_c     9.34694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.92806
_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 0.50000 0.86153 1.00000
  Pr2 Pr 0.50000 0.00000 0.13847 1.00000
  Cu1 Cu 0.00000 0.50000 0.31433 1.00000
  Cu2 Cu 0.50000 0.00000 0.68567 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.88675 1.00000
  N2 N 0.00000 0.50000 0.11325 1.00000
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