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Li(La4Nd3)2

Alexandria ALEX

Alex-ID: agm072867347 · Space group: R-3 (#148)

Basic Information

Formula
Li(La4Nd3)2
Alex-ID
agm072867347
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
525.67
ų
Cell a
8.3950
Å
Cell b
8.3950
Å
Cell c
8.3950
Å
α angle
72.80
°
β angle
72.80
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La4Nd3)2
Li
1.00 · 6.7%
La
8.00 · 53.3%
Nd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-68.6354
eV
Raw total energy
-68.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0203
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_405_spg148

Decomposition

La2Nd LaNd Li

Computed at

2024-10-06 17:02:25.463034

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: agm072867347).

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 agm072867347
data_agm072867347
_cell_length_a     8.39503
_cell_length_b     8.39503
_cell_length_c     8.39503
_cell_angle_alpha  72.79998
_cell_angle_beta   72.79998
_cell_angle_gamma  72.79998
_cell_volume       525.66804
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24087 0.24087 0.24087 1.00000
  La2 La 0.75913 0.75913 0.75913 1.00000
  La3 La 0.87397 0.04540 0.36486 1.00000
  La4 La 0.36486 0.87397 0.04540 1.00000
  La5 La 0.04540 0.36486 0.87397 1.00000
  La6 La 0.12603 0.95460 0.63514 1.00000
  La7 La 0.63514 0.12603 0.95460 1.00000
  La8 La 0.95460 0.63514 0.12603 1.00000
  Nd1 Nd 0.17843 0.60927 0.44531 1.00000
  Nd2 Nd 0.44531 0.17843 0.60927 1.00000
  Nd3 Nd 0.60927 0.44531 0.17843 1.00000
  Nd4 Nd 0.82157 0.39073 0.55469 1.00000
  Nd5 Nd 0.55469 0.82157 0.39073 1.00000
  Nd6 Nd 0.39073 0.55469 0.82157 1.00000
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