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Li5Nd2Au5

Alexandria ALEX

Alex-ID: agm005658957 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Li5Nd2Au5
Alex-ID
agm005658957
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
234.82
ų
Cell a
4.5550
Å
Cell b
5.3252
Å
Cell c
9.6808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Nd2Au5
Li
5.00 · 41.7%
Nd
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.5668
eV/atom
Corrected total energy
-42.3025
eV
Raw total energy
-42.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

LiNdAu2 Li3Au

Computed at

2023-06-19 02:33:33.934958

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: agm005658957).

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 agm005658957
data_agm005658957
_cell_length_a     4.55500
_cell_length_b     5.32517
_cell_length_c     9.68081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.81883
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.75294 0.24475 1.00000
  Li3 Li 0.50000 0.24706 0.75525 1.00000
  Li4 Li 0.50000 0.24706 0.24475 1.00000
  Li5 Li 0.50000 0.75294 0.75525 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.33158 1.00000
  Au2 Au 0.00000 0.00000 0.81787 1.00000
  Au3 Au 0.00000 0.00000 0.18213 1.00000
  Au4 Au 0.00000 0.50000 0.66842 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
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