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Nd3P4Pd7

Alexandria ALEX

Alex-ID: agm005704500 · Space group: C2/m (#12)

Basic Information

Formula
Nd3P4Pd7
Alex-ID
agm005704500
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.50
ų
Cell a
4.0751
Å
Cell b
8.1104
Å
Cell c
8.3102
Å
α angle
71.13
°
β angle
75.81
°
γ angle
75.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3P4Pd7
Nd
3.00 · 21.4%
P
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.9591
eV/atom
Corrected total energy
-85.7334
eV
Raw total energy
-85.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

NdPPd Nd8PPd24 Nd7P12Pd17

Computed at

2023-06-29 17:05:54.336567

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: agm005704500).

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 agm005704500
data_agm005704500
_cell_length_a     4.07511
_cell_length_b     8.11040
_cell_length_c     8.31021
_cell_angle_alpha  71.12715
_cell_angle_beta   75.80712
_cell_angle_gamma  75.44985
_cell_volume       247.49612
_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 0.31945 0.18312 0.17798 1.00000
  Nd2 Nd 0.68055 0.81688 0.82202 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  P1 P 0.66010 0.43970 0.24009 1.00000
  P2 P 0.33990 0.56030 0.75991 1.00000
  P3 P 0.89446 0.89113 0.31994 1.00000
  P4 P 0.10554 0.10887 0.68006 1.00000
  Pd1 Pd 0.30591 0.85930 0.52887 1.00000
  Pd2 Pd 0.49091 0.23650 0.78169 1.00000
  Pd3 Pd 0.83388 0.41409 0.91814 1.00000
  Pd4 Pd 0.69409 0.14070 0.47113 1.00000
  Pd5 Pd 0.16612 0.58591 0.08186 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50909 0.76350 0.21831 1.00000
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