Navigation

HEAS Data Platform · Materials Science Database

Nd3(AgPd2)2

Alexandria ALEX

Alex-ID: agm005647702 · Space group: C2/c (#15)

Basic Information

Formula
Nd3(AgPd2)2
Alex-ID
agm005647702
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
414.60
ų
Cell a
7.3966
Å
Cell b
7.6288
Å
Cell c
7.6288
Å
α angle
85.14
°
β angle
79.12
°
γ angle
79.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(AgPd2)2
Nd
6.00 · 33.3%
Ag
4.00 · 22.2%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.5278
eV/atom
Corrected total energy
-91.0822
eV
Raw total energy
-91.0822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_436_spg15

Decomposition

Nd2AgPd5 Nd3Pd5 NdAgPd

Computed at

2023-06-27 21:39:48.192209

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: agm005647702).

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 agm005647702
data_agm005647702
_cell_length_a     7.39657
_cell_length_b     7.62884
_cell_length_c     7.62884
_cell_angle_alpha  85.14086
_cell_angle_beta   79.12167
_cell_angle_gamma  79.12167
_cell_volume       414.60435
_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 0.87830 0.02529 0.26072 1.00000
  Nd2 Nd 0.62170 0.73928 0.97471 1.00000
  Nd3 Nd 0.12170 0.97471 0.73928 1.00000
  Nd4 Nd 0.37830 0.26072 0.02529 1.00000
  Nd5 Nd 0.25000 0.59328 0.40672 1.00000
  Nd6 Nd 0.75000 0.40672 0.59328 1.00000
  Ag1 Ag 0.44295 0.18550 0.51012 1.00000
  Ag2 Ag 0.05705 0.48988 0.81450 1.00000
  Ag3 Ag 0.55705 0.81450 0.48988 1.00000
  Ag4 Ag 0.94295 0.51012 0.18550 1.00000
  Pd1 Pd 0.32196 0.94872 0.25200 1.00000
  Pd2 Pd 0.17804 0.74800 0.05128 1.00000
  Pd3 Pd 0.67804 0.05128 0.74800 1.00000
  Pd4 Pd 0.82196 0.25200 0.94872 1.00000
  Pd5 Pd 0.10368 0.24233 0.40783 1.00000
  Pd6 Pd 0.39632 0.59217 0.75767 1.00000
  Pd7 Pd 0.89632 0.75767 0.59217 1.00000
  Pd8 Pd 0.60368 0.40783 0.24233 1.00000
Get direct link