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Li4Nd3Ag4

Alexandria ALEX

Alex-ID: agm005695797 · Space group: Immm (#71)

Basic Information

Formula
Li4Nd3Ag4
Alex-ID
agm005695797
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.49
ų
Cell a
4.2449
Å
Cell b
7.9187
Å
Cell c
8.6757
Å
α angle
117.15
°
β angle
104.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3Ag4
Li
4.00 · 36.4%
Nd
3.00 · 27.3%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.1682
eV/atom
Corrected total energy
-35.2281
eV
Raw total energy
-35.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NdAg Li3Ag Nd

Computed at

2023-06-29 20:31:36.033064

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: agm005695797).

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 agm005695797
data_agm005695797
_cell_length_a     4.24493
_cell_length_b     7.91874
_cell_length_c     8.67567
_cell_angle_alpha  117.15354
_cell_angle_beta   104.16088
_cell_angle_gamma  90.00000
_cell_volume       249.48593
_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 0.32387 0.13059 0.64773 1.00000
  Li2 Li 0.67613 0.48285 0.35227 1.00000
  Li3 Li 0.67613 0.86941 0.35227 1.00000
  Li4 Li 0.32387 0.51715 0.64773 1.00000
  Nd1 Nd 0.12265 0.12265 0.24530 1.00000
  Nd2 Nd 0.87735 0.87735 0.75470 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.21777 0.71777 0.43554 1.00000
  Ag2 Ag 0.78223 0.28223 0.56446 1.00000
  Ag3 Ag 0.50000 0.80861 1.00000 1.00000
  Ag4 Ag 0.50000 0.19139 0.00000 1.00000
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