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Nd4Ni2Sn

Alexandria ALEX

Alex-ID: agm003458530 · Space group: Cc (#9)

Basic Information

Formula
Nd4Ni2Sn
Alex-ID
agm003458530
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
368.42
ų
Cell a
6.9978
Å
Cell b
6.9528
Å
Cell c
8.9040
Å
α angle
107.43
°
β angle
107.60
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ni2Sn
Nd
8.00 · 57.1%
Ni
4.00 · 28.6%
Sn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-74.3497
eV
Raw total energy
-74.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0674
eV
DOS at Fermi level
11.2997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1460_spg1

Decomposition

Nd3Ni NdNi Nd5Sn3

Computed at

2022-02-18 09:10:14.192481

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: agm003458530).

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 agm003458530
data_agm003458530
_cell_length_a     6.99779
_cell_length_b     6.95283
_cell_length_c     8.90403
_cell_angle_alpha  107.42653
_cell_angle_beta   107.60119
_cell_angle_gamma  103.39747
_cell_volume       368.42068
_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 0.01235 0.23232 0.40896 1.00000
  Nd2 Nd 0.43041 0.49711 0.27719 1.00000
  Nd3 Nd 0.87367 0.65691 0.67629 1.00000
  Nd4 Nd 0.71576 0.12430 0.67960 1.00000
  Nd5 Nd 0.40350 0.96995 0.22280 1.00000
  Nd6 Nd 0.28619 0.19471 0.82065 1.00000
  Nd7 Nd 0.44727 0.73044 0.82344 1.00000
  Nd8 Nd 0.85334 0.57359 0.09115 1.00000
  Ni1 Ni 0.46781 0.34825 0.57666 1.00000
  Ni2 Ni 0.81258 0.85153 0.41862 1.00000
  Ni3 Ni 0.64419 0.18307 0.08152 1.00000
  Ni4 Ni 0.14099 0.52171 0.92312 1.00000
  Sn1 Sn 0.19398 0.79620 0.47590 1.00000
  Sn2 Sn 0.96797 0.06991 0.02410 1.00000
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