Navigation

HEAS Data Platform · Materials Science Database

Pr3Nd3Pd4

Alexandria ALEX

Alex-ID: agm005688260 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3Nd3Pd4
Alex-ID
agm005688260
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
265.62
ų
Cell a
4.0136
Å
Cell b
8.1352
Å
Cell c
8.1352
Å
α angle
90.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3Pd4
Pr
3.00 · 30.0%
Nd
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.6164
eV/atom
Corrected total energy
-55.6039
eV
Raw total energy
-55.6039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.9104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

NdPd Pr7Pd3 Pr

Computed at

2023-06-29 08:52:20.042619

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: agm005688260).

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 agm005688260
data_agm005688260
_cell_length_a     4.01358
_cell_length_b     8.13518
_cell_length_c     8.13518
_cell_angle_alpha  90.25034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.62053
_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 0.50039 0.99933 1.00000
  Pr2 Pr 0.00000 0.00067 0.49961 1.00000
  Pr3 Pr 0.50000 0.16664 0.83336 1.00000
  Nd1 Nd 0.50000 0.83232 0.16768 1.00000
  Nd2 Nd 0.50000 0.33350 0.33218 1.00000
  Nd3 Nd 0.50000 0.66782 0.66650 1.00000
  Pd1 Pd 0.00000 0.62631 0.37369 1.00000
  Pd2 Pd 0.00000 0.37555 0.62445 1.00000
  Pd3 Pd 0.00000 0.87222 0.87541 1.00000
  Pd4 Pd 0.00000 0.12459 0.12778 1.00000
Get direct link