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Pr(Nd2Pd)4

Alexandria ALEX

Alex-ID: agm097713629 · Space group: Cm (#8)

Basic Information

Formula
Pr(Nd2Pd)4
Alex-ID
agm097713629
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
373.40
ų
Cell a
3.8147
Å
Cell b
10.5965
Å
Cell c
10.7891
Å
α angle
61.05
°
β angle
90.00
°
γ angle
100.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd2Pd)4
Pr
1.00 · 7.7%
Nd
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.4415
eV/atom
Corrected total energy
-69.4737
eV
Raw total energy
-69.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_639_spg1

Decomposition

Nd7Pd3 NdPd Pr

Computed at

2025-06-18 03:59:37

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: agm097713629).

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 agm097713629
data_agm097713629
_cell_length_a     3.81475
_cell_length_b     10.59646
_cell_length_c     10.78910
_cell_angle_alpha  61.04770
_cell_angle_beta   89.99611
_cell_angle_gamma  100.40308
_cell_volume       373.40315
_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 0.12290 0.01525 0.05060 1.00000
  Nd1 Nd 0.66428 0.09568 0.29683 1.00000
  Nd2 Nd 0.96008 0.68975 0.00140 1.00000
  Nd3 Nd 0.45624 0.68192 0.68571 1.00000
  Nd4 Nd 0.26082 0.29206 0.70157 1.00000
  Nd5 Nd 0.46805 0.70523 0.31439 1.00000
  Nd6 Nd 0.80538 0.37874 0.37596 1.00000
  Nd7 Nd 0.80134 0.37185 0.94644 1.00000
  Nd8 Nd 0.11874 0.00812 0.62429 1.00000
  Pd1 Pd 0.59503 0.96051 0.85929 1.00000
  Pd2 Pd 0.32267 0.41349 0.14295 1.00000
  Pd3 Pd 0.88177 0.53373 0.57367 1.00000
  Pd4 Pd 0.04270 0.85368 0.42691 1.00000
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