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Li3Nd3Ag8

Alexandria ALEX

Alex-ID: agm005689335 · Space group: Immm (#71)

Basic Information

Formula
Li3Nd3Ag8
Alex-ID
agm005689335
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.31
ų
Cell a
4.7223
Å
Cell b
8.5712
Å
Cell c
8.5712
Å
α angle
66.46
°
β angle
74.01
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Nd3Ag8
Li
3.00 · 21.4%
Nd
3.00 · 21.4%
Ag
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-45.7392
eV
Raw total energy
-45.7392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.8455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li2NdAg4 NdAg NdAg2

Computed at

2023-06-29 10:11:06.491024

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: agm005689335).

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 agm005689335
data_agm005689335
_cell_length_a     4.72227
_cell_length_b     8.57117
_cell_length_c     8.57117
_cell_angle_alpha  66.46079
_cell_angle_beta   74.00973
_cell_angle_gamma  74.00973
_cell_volume       300.31017
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.80862 0.19138 1.00000
  Li3 Li 1.00000 0.19138 0.80862 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.78460 0.21540 0.21540 1.00000
  Nd3 Nd 0.21540 0.78460 0.78460 1.00000
  Ag1 Ag 0.62317 0.07957 0.67410 1.00000
  Ag2 Ag 0.37683 0.92043 0.32590 1.00000
  Ag3 Ag 0.62317 0.67410 0.07957 1.00000
  Ag4 Ag 0.37683 0.32590 0.92043 1.00000
  Ag5 Ag 0.83781 0.81017 0.51420 1.00000
  Ag6 Ag 0.16219 0.18983 0.48580 1.00000
  Ag7 Ag 0.83781 0.51420 0.81017 1.00000
  Ag8 Ag 0.16219 0.48580 0.18983 1.00000
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