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LiNdZnAg3

Alexandria ALEX

Alex-ID: agm005045271 · Space group: Cmcm (#63)

Basic Information

Formula
LiNdZnAg3
Alex-ID
agm005045271
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.79
ų
Cell a
5.9899
Å
Cell b
6.1319
Å
Cell c
7.2373
Å
α angle
115.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdZnAg3
Li
2.00 · 16.7%
Nd
2.00 · 16.7%
Zn
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-34.3218
eV
Raw total energy
-34.3218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Nd2Zn3Ag4 Li2NdAg4 LiAg

Computed at

2022-07-06 02:39:50.925730

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: agm005045271).

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 agm005045271
data_agm005045271
_cell_length_a     5.98987
_cell_length_b     6.13190
_cell_length_c     7.23730
_cell_angle_alpha  115.06409
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.78939
_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 0.25000 0.91890 0.83781 1.00000
  Li2 Li 0.75000 0.08110 0.16219 1.00000
  Nd1 Nd 0.75000 0.29967 0.59935 1.00000
  Nd2 Nd 0.25000 0.70033 0.40065 1.00000
  Zn1 Zn 0.25000 0.35536 0.71072 1.00000
  Zn2 Zn 0.75000 0.64464 0.28928 1.00000
  Ag1 Ag 0.25000 0.14912 0.29825 1.00000
  Ag2 Ag 0.00000 0.27530 1.00000 1.00000
  Ag3 Ag 0.50000 0.72470 0.00000 1.00000
  Ag4 Ag 0.50000 0.27530 1.00000 1.00000
  Ag5 Ag 0.00000 0.72470 0.00000 1.00000
  Ag6 Ag 0.75000 0.85088 0.70175 1.00000
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