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Nd3Si4Pd7

Alexandria ALEX

Alex-ID: agm005696757 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Si4Pd7
Alex-ID
agm005696757
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.02
ų
Cell a
4.1054
Å
Cell b
8.1919
Å
Cell c
8.3880
Å
α angle
70.95
°
β angle
75.83
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si4Pd7
Nd
3.00 · 21.4%
Si
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.8707
eV/atom
Corrected total energy
-84.5493
eV
Raw total energy
-84.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

NdSiPd2 Nd4SiPd12 Nd(SiPd)2

Computed at

2023-06-29 17:27:23.696793

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: agm005696757).

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 agm005696757
data_agm005696757
_cell_length_a     4.10542
_cell_length_b     8.19194
_cell_length_c     8.38800
_cell_angle_alpha  70.94830
_cell_angle_beta   75.83471
_cell_angle_gamma  75.48835
_cell_volume       254.01581
_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 0.32383 0.17752 0.17482 1.00000
  Nd2 Nd 0.67617 0.82248 0.82518 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66454 0.44541 0.22550 1.00000
  Si2 Si 0.33546 0.55459 0.77450 1.00000
  Si3 Si 0.89101 0.89148 0.32649 1.00000
  Si4 Si 0.10899 0.10852 0.67351 1.00000
  Pd1 Pd 0.30645 0.85201 0.53510 1.00000
  Pd2 Pd 0.49242 0.24042 0.77474 1.00000
  Pd3 Pd 0.82971 0.41804 0.92253 1.00000
  Pd4 Pd 0.69355 0.14799 0.46490 1.00000
  Pd5 Pd 0.17029 0.58196 0.07747 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50758 0.75958 0.22526 1.00000
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