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Li4Nd3Au4

Alexandria ALEX

Alex-ID: agm005696608 · Space group: Immm (#71)

Basic Information

Formula
Li4Nd3Au4
Alex-ID
agm005696608
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.06
ų
Cell a
4.1768
Å
Cell b
7.8899
Å
Cell c
8.5432
Å
α angle
117.50
°
β angle
104.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3Au4
Li
4.00 · 36.4%
Nd
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.5812
eV/atom
Corrected total energy
-41.4749
eV
Raw total energy
-41.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li3Au NdAu LiNdAu

Computed at

2023-06-29 20:42:01.645341

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: agm005696608).

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 agm005696608
data_agm005696608
_cell_length_a     4.17684
_cell_length_b     7.88985
_cell_length_c     8.54325
_cell_angle_alpha  117.50071
_cell_angle_beta   104.14949
_cell_angle_gamma  90.00000
_cell_volume       240.05616
_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 0.32330 0.13067 0.64660 1.00000
  Li2 Li 0.67670 0.48407 0.35340 1.00000
  Li3 Li 0.67670 0.86933 0.35340 1.00000
  Li4 Li 0.32330 0.51593 0.64660 1.00000
  Nd1 Nd 0.12240 0.12240 0.24481 1.00000
  Nd2 Nd 0.87760 0.87760 0.75519 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.21937 0.71937 0.43875 1.00000
  Au2 Au 0.78063 0.28063 0.56125 1.00000
  Au3 Au 0.50000 0.80413 1.00000 1.00000
  Au4 Au 0.50000 0.19587 0.00000 1.00000
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