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Li4Nd3Sb4

Alexandria ALEX

Alex-ID: agm002219554 · Space group: Immm (#71)

Basic Information

Formula
Li4Nd3Sb4
Alex-ID
agm002219554
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.14
ų
Cell a
4.4234
Å
Cell b
8.1685
Å
Cell c
8.8259
Å
α angle
117.57
°
β angle
104.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3Sb4
Sb
4.00 · 36.4%
Nd
3.00 · 27.3%
Li
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.8803
eV/atom
Corrected total energy
-48.1458
eV
Raw total energy
-48.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9844
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li3NdSb2 LiNdSb NdSb

Computed at

2018-11-22 11:04:01

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: agm002219554).

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 agm002219554
data_agm002219554
_cell_length_a     4.42338
_cell_length_b     8.16848
_cell_length_c     8.82592
_cell_angle_alpha  117.57033
_cell_angle_beta   104.52095
_cell_angle_gamma  89.99999
_cell_volume       271.14351
_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
  Sb1 Sb 0.99999 0.28121 0.99998 1.00000
  Sb2 Sb 0.00001 0.71879 0.00002 1.00000
  Sb3 Sb 0.27657 0.77660 0.55321 1.00000
  Sb4 Sb 0.72343 0.22340 0.44679 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.38439 0.38420 0.76852 1.00000
  Nd3 Nd 0.61561 0.61580 0.23148 1.00000
  Li1 Li 0.82298 0.00980 0.64582 1.00000
  Li2 Li 0.17702 0.99020 0.35418 1.00000
  Li3 Li 0.17707 0.36433 0.35424 1.00000
  Li4 Li 0.82293 0.63567 0.64576 1.00000
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