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LiNd4Au3

Alexandria ALEX

Alex-ID: agm006106979 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
LiNd4Au3
Alex-ID
agm006106979
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
213.44
ų
Cell a
3.9381
Å
Cell b
4.8449
Å
Cell c
11.1867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd4Au3
Au
3.00 · 37.5%
Nd
4.00 · 50.0%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.5674
eV/atom
Corrected total energy
-35.3749
eV
Raw total energy
-35.3749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
7.5475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Nd2Au NdAu LiNdAu

Computed at

2023-09-29 02:23:50.851572

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: agm006106979).

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 agm006106979
data_agm006106979
_cell_length_a     3.93812
_cell_length_b     4.84491
_cell_length_c     11.18672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.44095
_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
  Au1 Au 0.00000 0.50000 0.58512 1.00000
  Au2 Au 0.00000 0.00000 0.41855 1.00000
  Au3 Au 0.50000 0.00000 0.92762 1.00000
  Nd1 Nd 0.50000 0.50000 0.36481 1.00000
  Nd2 Nd 0.00000 0.50000 0.85487 1.00000
  Nd3 Nd 0.00000 0.00000 0.13989 1.00000
  Nd4 Nd 0.50000 0.00000 0.63986 1.00000
  Li1 Li 0.50000 0.50000 0.06929 1.00000
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