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LiNd2Ni4Sb3

Alexandria ALEX

Alex-ID: agm004531371 · Space group: P-4m2 (#115)

Basic Information

Formula
LiNd2Ni4Sb3
Alex-ID
agm004531371
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
191.19
ų
Cell a
4.3530
Å
Cell b
4.3530
Å
Cell c
10.0897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2Ni4Sb3
Li
1.00 · 10.0%
Nd
2.00 · 20.0%
Ni
4.00 · 40.0%
Sb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.6254
eV/atom
Corrected total energy
-53.2152
eV
Raw total energy
-53.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.1321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

NdNiSb Nd8Ni17Sb14 Li3Sb Ni

Computed at

2022-06-21 08:04:59.182034

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: agm004531371).

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 agm004531371
data_agm004531371
_cell_length_a     4.35299
_cell_length_b     4.35299
_cell_length_c     10.08973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.18541
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.24227 1.00000
  Nd2 Nd 0.00000 0.50000 0.75773 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.62215 1.00000
  Ni4 Ni 0.00000 0.50000 0.37785 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.86705 1.00000
  Sb3 Sb 0.00000 0.50000 0.13295 1.00000
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