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La4Nd3Ag4

Alexandria ALEX

Alex-ID: agm003378465 · Space group: Immm (#71)

Basic Information

Formula
La4Nd3Ag4
Alex-ID
agm003378465
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.83
ų
Cell a
5.2897
Å
Cell b
7.5782
Å
Cell c
9.5677
Å
α angle
113.33
°
β angle
106.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd3Ag4
La
4.00 · 36.4%
Nd
3.00 · 27.3%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.0830
eV/atom
Corrected total energy
-46.3450
eV
Raw total energy
-46.3450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5841
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

La3Nd5 NdAg LaAg

Computed at

2022-02-09 01:19:51.926446

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: agm003378465).

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 agm003378465
data_agm003378465
_cell_length_a     5.28966
_cell_length_b     7.57818
_cell_length_c     9.56766
_cell_angle_alpha  113.33029
_cell_angle_beta   106.04749
_cell_angle_gamma  90.00000
_cell_volume       335.83310
_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 0.32493 0.09925 0.64987 1.00000
  La2 La 0.67507 0.44938 0.35013 1.00000
  La3 La 0.67507 0.90075 0.35013 1.00000
  La4 La 0.32493 0.55062 0.64987 1.00000
  Nd1 Nd 0.09808 0.09808 0.19616 1.00000
  Nd2 Nd 0.90192 0.90192 0.80384 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.18506 0.68506 0.37011 1.00000
  Ag2 Ag 0.81494 0.31494 0.62989 1.00000
  Ag3 Ag 0.50000 0.81366 0.00000 1.00000
  Ag4 Ag 0.50000 0.18634 1.00000 1.00000
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