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Nd4Ni2Sb

Alexandria ALEX

Alex-ID: agm003459337 · Space group: I-42d (#122)

Basic Information

Formula
Nd4Ni2Sb
Alex-ID
agm003459337
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
384.10
ų
Cell a
7.9428
Å
Cell b
7.9408
Å
Cell c
7.9379
Å
α angle
107.66
°
β angle
107.66
°
γ angle
113.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ni2Sb
Nd
8.00 · 57.1%
Ni
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-75.1943
eV
Raw total energy
-75.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.8207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Nd3Ni NdNi Nd5Sb3

Computed at

2022-02-18 07:42:55.953075

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: agm003459337).

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 agm003459337
data_agm003459337
_cell_length_a     7.94280
_cell_length_b     7.94085
_cell_length_c     7.93789
_cell_angle_alpha  107.66306
_cell_angle_beta   107.66004
_cell_angle_gamma  113.17603
_cell_volume       384.09912
_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 0.97811 0.24162 0.38011 1.00000
  Nd2 Nd 0.38924 0.50860 0.23719 1.00000
  Nd3 Nd 0.86141 0.59804 0.61977 1.00000
  Nd4 Nd 0.75835 0.13893 0.73713 1.00000
  Nd5 Nd 0.40186 0.02140 0.26294 1.00000
  Nd6 Nd 0.27126 0.15197 0.76280 1.00000
  Nd7 Nd 0.49149 0.72848 0.88049 1.00000
  Nd8 Nd 0.84799 0.61109 0.11966 1.00000
  Ni1 Ni 0.53284 0.37513 0.65764 1.00000
  Ni2 Ni 0.71780 0.87533 0.34289 1.00000
  Ni3 Ni 0.62450 0.28191 0.15678 1.00000
  Ni4 Ni 0.12502 0.46739 0.84261 1.00000
  Sb1 Sb 0.25008 0.75006 0.49998 1.00000
  Sb2 Sb 0.00006 0.00007 0.00002 1.00000
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