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Nd5Pd3

Alexandria ALEX

Alex-ID: agm010194598 · Space group: P-1 (#2)

Basic Information

Formula
Nd5Pd3
Alex-ID
agm010194598
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
449.72
ų
Cell a
6.7000
Å
Cell b
7.6076
Å
Cell c
9.2314
Å
α angle
88.48
°
β angle
103.15
°
γ angle
100.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Pd3
Nd
10.00 · 62.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.5761
eV/atom
Corrected total energy
-88.0986
eV
Raw total energy
-88.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
17.4401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Nd7Pd3 NdPd

Computed at

2024-03-07 12:46:28.259757

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: agm010194598).

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 agm010194598
data_agm010194598
_cell_length_a     6.69997
_cell_length_b     7.60758
_cell_length_c     9.23139
_cell_angle_alpha  88.47782
_cell_angle_beta   103.14731
_cell_angle_gamma  100.99355
_cell_volume       449.71776
_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
  Nd1 Nd 0.27623 0.55414 0.54113 1.00000
  Nd2 Nd 0.72377 0.44586 0.45887 1.00000
  Nd3 Nd 0.12057 0.17602 0.26627 1.00000
  Nd4 Nd 0.87943 0.82398 0.73373 1.00000
  Nd5 Nd 0.43106 0.72536 0.94335 1.00000
  Nd6 Nd 0.56894 0.27464 0.05665 1.00000
  Nd7 Nd 0.41457 0.09252 0.66827 1.00000
  Nd8 Nd 0.58543 0.90748 0.33173 1.00000
  Nd9 Nd 0.98889 0.68630 0.15609 1.00000
  Nd10 Nd 0.01111 0.31370 0.84391 1.00000
  Pd1 Pd 0.79150 0.00265 0.00341 1.00000
  Pd2 Pd 0.20850 0.99735 0.99659 1.00000
  Pd3 Pd 0.61133 0.47018 0.78324 1.00000
  Pd4 Pd 0.38867 0.52982 0.21676 1.00000
  Pd5 Pd 0.94941 0.15963 0.54804 1.00000
  Pd6 Pd 0.05059 0.84037 0.45196 1.00000
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