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Nd5Si3

Alexandria ALEX

Alex-ID: agm005534844 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Nd5Si3
Alex-ID
agm005534844
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
853.13
ų
Cell a
7.7914
Å
Cell b
7.7914
Å
Cell c
14.0535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Si3
Nd
20.00 · 62.5%
Si
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-179.2900
eV
Raw total energy
-179.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2664
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A3B5_78_spg130

Decomposition

Nd3Si2 Nd

Computed at

2023-05-28 01:34:23.724275

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: agm005534844).

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 agm005534844
data_agm005534844
_cell_length_a     7.79139
_cell_length_b     7.79139
_cell_length_c     14.05348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       853.12683
_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 0.81623 0.82971 0.60561 1.00000
  Nd2 Nd 0.18377 0.82971 0.10561 1.00000
  Nd3 Nd 0.17029 0.81623 0.39439 1.00000
  Nd4 Nd 0.00000 0.50000 0.73061 1.00000
  Nd5 Nd 0.82971 0.18377 0.39439 1.00000
  Nd6 Nd 0.68377 0.67029 0.39439 1.00000
  Nd7 Nd 0.67029 0.31623 0.60561 1.00000
  Nd8 Nd 0.32971 0.68377 0.60561 1.00000
  Nd9 Nd 0.00000 0.50000 0.23061 1.00000
  Nd10 Nd 0.67029 0.68377 0.10561 1.00000
  Nd11 Nd 0.68377 0.32971 0.89439 1.00000
  Nd12 Nd 0.82971 0.81623 0.89439 1.00000
  Nd13 Nd 0.31623 0.32971 0.39439 1.00000
  Nd14 Nd 0.18377 0.17029 0.60561 1.00000
  Nd15 Nd 0.81623 0.17029 0.10561 1.00000
  Nd16 Nd 0.31623 0.67029 0.89439 1.00000
  Nd17 Nd 0.32971 0.31623 0.10561 1.00000
  Nd18 Nd 0.50000 0.00000 0.26939 1.00000
  Nd19 Nd 0.17029 0.18377 0.89439 1.00000
  Nd20 Nd 0.50000 0.00000 0.76939 1.00000
  Si1 Si 0.61569 0.38431 0.25000 1.00000
  Si2 Si 0.11569 0.88431 0.75000 1.00000
  Si3 Si 0.38431 0.38431 0.75000 1.00000
  Si4 Si 0.38431 0.61569 0.25000 1.00000
  Si5 Si 0.88431 0.88431 0.25000 1.00000
  Si6 Si 0.61569 0.61569 0.75000 1.00000
  Si7 Si 0.00000 0.50000 0.50343 1.00000
  Si8 Si 0.88431 0.11569 0.75000 1.00000
  Si9 Si 0.50000 0.00000 0.49657 1.00000
  Si10 Si 0.50000 0.00000 0.99657 1.00000
  Si11 Si 0.11569 0.11569 0.25000 1.00000
  Si12 Si 0.00000 0.50000 0.00343 1.00000
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