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Nd3Si3Pd2

Alexandria ALEX

Alex-ID: agm003330366 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Si3Pd2
Alex-ID
agm003330366
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
341.98
ų
Cell a
4.3653
Å
Cell b
5.7754
Å
Cell c
14.6509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si3Pd2
Nd
6.00 · 37.5%
Si
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.8610
eV/atom
Corrected total energy
-95.7191
eV
Raw total energy
-95.7191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

NdSiPd NdSi

Computed at

2022-01-23 00:37:26.898776

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: agm003330366).

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 agm003330366
data_agm003330366
_cell_length_a     4.36534
_cell_length_b     5.77540
_cell_length_c     14.65094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.20523
_cell_volume       341.97931
_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 0.90798 0.81597 0.38944 1.00000
  Nd2 Nd 0.09202 0.18403 0.88944 1.00000
  Nd3 Nd 0.90798 0.81597 0.11056 1.00000
  Nd4 Nd 0.09202 0.18403 0.61056 1.00000
  Nd5 Nd 0.62835 0.25670 0.25000 1.00000
  Nd6 Nd 0.37165 0.74330 0.75000 1.00000
  Si1 Si 0.60460 0.20919 0.46112 1.00000
  Si2 Si 0.39540 0.79081 0.96112 1.00000
  Si3 Si 0.60460 0.20919 0.03888 1.00000
  Si4 Si 0.39540 0.79081 0.53888 1.00000
  Si5 Si 0.32884 0.65768 0.25000 1.00000
  Si6 Si 0.67116 0.34232 0.75000 1.00000
  Pd1 Pd 0.79864 0.59729 0.90685 1.00000
  Pd2 Pd 0.20136 0.40271 0.40685 1.00000
  Pd3 Pd 0.79864 0.59729 0.59315 1.00000
  Pd4 Pd 0.20136 0.40271 0.09315 1.00000
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