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Nd3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696236 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Si4Ni7
Alex-ID
agm005696236
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.94
ų
Cell a
3.9611
Å
Cell b
7.9656
Å
Cell c
7.7747
Å
α angle
74.16
°
β angle
75.24
°
γ angle
75.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si4Ni7
Nd
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.6013
eV/atom
Corrected total energy
-84.9146
eV
Raw total energy
-84.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Nd3(SiNi)4 NdSiNi4 Nd(SiNi)2

Computed at

2023-06-29 17:40:27.554327

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: agm005696236).

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 agm005696236
data_agm005696236
_cell_length_a     3.96111
_cell_length_b     7.96555
_cell_length_c     7.77472
_cell_angle_alpha  74.15830
_cell_angle_beta   75.24163
_cell_angle_gamma  75.60293
_cell_volume       223.93956
_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 0.31213 0.18628 0.18945 1.00000
  Nd2 Nd 0.68787 0.81372 0.81055 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.67543 0.49405 0.15509 1.00000
  Si2 Si 0.32457 0.50595 0.84491 1.00000
  Si3 Si 0.89340 0.88935 0.32384 1.00000
  Si4 Si 0.10660 0.11065 0.67616 1.00000
  Ni1 Ni 0.30472 0.88254 0.50802 1.00000
  Ni2 Ni 0.50002 0.22256 0.77741 1.00000
  Ni3 Ni 0.87245 0.35114 0.90395 1.00000
  Ni4 Ni 0.69528 0.11746 0.49198 1.00000
  Ni5 Ni 0.12755 0.64886 0.09605 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49998 0.77744 0.22259 1.00000
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