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La3(NiAg2)2

Alexandria ALEX

Alex-ID: agm005672591 · Space group: C2/m (#12)

Basic Information

Formula
La3(NiAg2)2
Alex-ID
agm005672591
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.10
ų
Cell a
4.2773
Å
Cell b
6.2160
Å
Cell c
8.8162
Å
α angle
74.46
°
β angle
75.96
°
γ angle
69.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NiAg2)2
La
3.00 · 33.3%
Ni
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.2521
eV/atom
Corrected total energy
-40.0244
eV
Raw total energy
-40.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

LaAg3 LaAg2 La3Ni4

Computed at

2023-06-27 16:28:37.319318

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: agm005672591).

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 agm005672591
data_agm005672591
_cell_length_a     4.27734
_cell_length_b     6.21602
_cell_length_c     8.81615
_cell_angle_alpha  74.46148
_cell_angle_beta   75.96081
_cell_angle_gamma  69.87568
_cell_volume       209.09733
_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 0.31172 0.74622 0.63035 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.68828 0.25378 0.36965 1.00000
  Ni1 Ni 0.38840 0.95508 0.26813 1.00000
  Ni2 Ni 0.61160 0.04492 0.73187 1.00000
  Ag1 Ag 0.26550 0.38423 0.08478 1.00000
  Ag2 Ag 0.73450 0.61577 0.91522 1.00000
  Ag3 Ag 0.01573 0.32060 0.64794 1.00000
  Ag4 Ag 0.98427 0.67940 0.35206 1.00000
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