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LiNd2(BeCu4)3

Alexandria ALEX

Alex-ID: agm004500749 · Space group: R-3m (#166)

Basic Information

Formula
LiNd2(BeCu4)3
Alex-ID
agm004500749
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
284.61
ų
Cell a
6.8869
Å
Cell b
6.8869
Å
Cell c
6.8869
Å
α angle
71.38
°
β angle
71.38
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2(BeCu4)3
Li
1.00 · 5.6%
Nd
2.00 · 11.1%
Be
3.00 · 16.7%
Cu
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4311
eV/atom
Formation energy
0.3252
eV/atom
Corrected total energy
-66.7026
eV
Raw total energy
-66.7026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

LiNdCu5 LiCu2 NdCu5 Be2Cu

Computed at

2022-06-20 08:24:49.869548

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: agm004500749).

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 agm004500749
data_agm004500749
_cell_length_a     6.88686
_cell_length_b     6.88686
_cell_length_c     6.88686
_cell_angle_alpha  71.37962
_cell_angle_beta   71.37962
_cell_angle_gamma  71.37962
_cell_volume       284.61426
_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
  Nd1 Nd 0.61595 0.61595 0.61595 1.00000
  Nd2 Nd 0.38405 0.38405 0.38405 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.29018 0.29018 0.85354 1.00000
  Cu2 Cu 0.87410 0.87410 0.35050 1.00000
  Cu3 Cu 0.35050 0.87410 0.87410 1.00000
  Cu4 Cu 0.85354 0.29018 0.29018 1.00000
  Cu5 Cu 0.87410 0.35050 0.87410 1.00000
  Cu6 Cu 0.29018 0.85354 0.29018 1.00000
  Cu7 Cu 0.70982 0.70982 0.14646 1.00000
  Cu8 Cu 0.12590 0.12590 0.64950 1.00000
  Cu9 Cu 0.64950 0.12590 0.12590 1.00000
  Cu10 Cu 0.14646 0.70982 0.70982 1.00000
  Cu11 Cu 0.12590 0.64950 0.12590 1.00000
  Cu12 Cu 0.70982 0.14646 0.70982 1.00000
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