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Nd3AlSi4

Alexandria ALEX

Alex-ID: agm003550108 · Space group: Immm (#71)

Basic Information

Formula
Nd3AlSi4
Alex-ID
agm003550108
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.47
ų
Cell a
4.4628
Å
Cell b
5.8179
Å
Cell c
8.3747
Å
α angle
110.35
°
β angle
105.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AlSi4
Nd
3.00 · 37.5%
Al
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-0.5138
eV/atom
Corrected total energy
-43.8654
eV
Raw total energy
-43.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.1237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_375_spg71

Decomposition

Nd3Si4 Nd10Si17 NdAlSi

Computed at

2022-03-22 06:15:06.438813

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: agm003550108).

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 agm003550108
data_agm003550108
_cell_length_a     4.46285
_cell_length_b     5.81795
_cell_length_c     8.37466
_cell_angle_alpha  110.35051
_cell_angle_beta   105.45311
_cell_angle_gamma  90.00000
_cell_volume       195.46657
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.18763 0.18779 0.37526 1.00000
  Nd3 Nd 0.81237 0.81221 0.62474 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37582 0.57534 0.75163 1.00000
  Si2 Si 0.62418 0.42466 0.24837 1.00000
  Si3 Si 0.62426 0.82391 0.24852 1.00000
  Si4 Si 0.37574 0.17609 0.75148 1.00000
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