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La3Nd5Ag

Alexandria ALEX

Alex-ID: agm072265207 · Space group: Cm (#8)

Basic Information

Formula
La3Nd5Ag
Alex-ID
agm072265207
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
305.96
ų
Cell a
5.6346
Å
Cell b
6.8573
Å
Cell c
8.9010
Å
α angle
101.52
°
β angle
89.97
°
γ angle
114.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Ag
La
3.00 · 33.3%
Nd
5.00 · 55.6%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
0.0084
eV/atom
Corrected total energy
-41.4199
eV
Raw total energy
-41.4199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1096_spg8

Decomposition

La3Nd5 NdAg LaAg

Computed at

2024-09-23 11:59:51.662399

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: agm072265207).

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 agm072265207
data_agm072265207
_cell_length_a     5.63461
_cell_length_b     6.85734
_cell_length_c     8.90104
_cell_angle_alpha  101.51789
_cell_angle_beta   89.96855
_cell_angle_gamma  114.25667
_cell_volume       305.96387
_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 0.24889 0.48523 0.22883 1.00000
  La2 La 0.55134 0.09116 0.15531 1.00000
  La3 La 0.94645 0.88061 0.26324 1.00000
  Nd1 Nd 0.03824 0.06596 0.85378 1.00000
  Nd2 Nd 0.73444 0.45823 0.92379 1.00000
  Nd3 Nd 0.50371 0.99602 0.54888 1.00000
  Nd4 Nd 0.34289 0.67527 0.82042 1.00000
  Nd5 Nd 0.78798 0.56395 0.54161 1.00000
  Ag1 Ag 0.14547 0.27768 0.54791 1.00000
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