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Nd(SiPd3)3

Alexandria ALEX

Alex-ID: agm006014741 · Space group: C2/m (#12)

Basic Information

Formula
Nd(SiPd3)3
Alex-ID
agm006014741
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.99
ų
Cell a
5.2189
Å
Cell b
6.3947
Å
Cell c
7.0632
Å
α angle
83.35
°
β angle
68.32
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SiPd3)3
Nd
1.00 · 7.7%
Si
3.00 · 23.1%
Pd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.6292
eV/atom
Corrected total energy
-75.9567
eV
Raw total energy
-75.9567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Nd3(Si3Pd10)2 SiPd3 SiPd2

Computed at

2023-08-10 08:19:30.101188

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: agm006014741).

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 agm006014741
data_agm006014741
_cell_length_a     5.21889
_cell_length_b     6.39466
_cell_length_c     7.06320
_cell_angle_alpha  83.34610
_cell_angle_beta   68.31875
_cell_angle_gamma  71.72134
_cell_volume       207.99155
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.68622 0.77382 0.77926 1.00000
  Pd2 Pd 0.31378 0.22618 0.22074 1.00000
  Pd3 Pd 0.53451 0.22618 0.77926 1.00000
  Pd4 Pd 0.46549 0.77382 0.22074 1.00000
  Pd5 Pd 0.70083 0.31740 0.36553 1.00000
  Pd6 Pd 0.29917 0.68260 0.63447 1.00000
  Pd7 Pd 0.93365 0.68260 0.36553 1.00000
  Pd8 Pd 0.06635 0.31740 0.63447 1.00000
  Pd9 Pd 0.00000 0.50000 0.00000 1.00000
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