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La3NdAg3

Alexandria ALEX

Alex-ID: agm005991727 · Space group: Cmmm (#65)

Basic Information

Formula
La3NdAg3
Alex-ID
agm005991727
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
410.12
ų
Cell a
7.4152
Å
Cell b
7.4152
Å
Cell c
7.4676
Å
α angle
89.97
°
β angle
89.97
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdAg3
La
6.00 · 42.9%
Nd
2.00 · 14.3%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-58.0541
eV
Raw total energy
-58.0541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
15.4408
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

La3Nd5 NdAg LaAg

Computed at

2023-08-07 19:25:42.032386

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: agm005991727).

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 agm005991727
data_agm005991727
_cell_length_a     7.41517
_cell_length_b     7.41517
_cell_length_c     7.46762
_cell_angle_alpha  89.97319
_cell_angle_beta   89.97319
_cell_angle_gamma  87.19991
_cell_volume       410.11521
_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
  La1 La 0.28120 0.28120 0.49992 1.00000
  La2 La 0.27319 0.72681 0.50000 1.00000
  La3 La 0.72681 0.27319 0.50000 1.00000
  La4 La 0.31878 0.68122 0.00000 1.00000
  La5 La 0.68122 0.31878 1.00000 1.00000
  La6 La 0.71880 0.71880 0.50008 1.00000
  Nd1 Nd 0.19075 0.19075 0.99907 1.00000
  Nd2 Nd 0.80925 0.80925 0.00093 1.00000
  Ag1 Ag 0.99928 0.99928 0.69576 1.00000
  Ag2 Ag 0.49928 0.00009 0.23721 1.00000
  Ag3 Ag 0.00009 0.49928 0.23721 1.00000
  Ag4 Ag 0.50072 0.99991 0.76279 1.00000
  Ag5 Ag 0.99991 0.50072 0.76279 1.00000
  Ag6 Ag 0.00072 0.00072 0.30424 1.00000
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