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Nd2Si4Ni

Alexandria ALEX

Alex-ID: agm044956587 · Space group: Amm2 (#38)

Basic Information

Formula
Nd2Si4Ni
Alex-ID
agm044956587
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
136.26
ų
Cell a
8.5542
Å
Cell b
8.5542
Å
Cell c
4.0047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si4Ni
Nd
2.00 · 28.6%
Si
4.00 · 57.1%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.6565
eV/atom
Corrected total energy
-41.6163
eV
Raw total energy
-41.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0889
eV
DOS at Fermi level
3.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4558_spg8

Decomposition

Nd4Si7 NdSi2Ni Si

Computed at

2025-05-22 21:54:17

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: agm044956587).

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 agm044956587
data_agm044956587
_cell_length_a     8.55417
_cell_length_b     8.55417
_cell_length_c     4.00469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.29022
_cell_volume       136.26093
_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 0.10795 0.89205 0.00000 1.00000
  Nd2 Nd 0.89566 0.10434 0.50000 1.00000
  Si1 Si 0.45555 0.54445 0.00000 1.00000
  Si2 Si 0.53825 0.46175 0.50000 1.00000
  Si3 Si 0.74667 0.25333 0.00000 1.00000
  Si4 Si 0.24685 0.75315 0.50000 1.00000
  Ni1 Ni 0.31442 0.68558 0.00000 1.00000
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