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La2Cu3Ni2

Alexandria ALEX

Alex-ID: agm003310340 · Space group: C2/m (#12)

Basic Information

Formula
La2Cu3Ni2
Alex-ID
agm003310340
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.04
ų
Cell a
4.0974
Å
Cell b
5.3305
Å
Cell c
6.9722
Å
α angle
114.13
°
β angle
90.00
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cu3Ni2
La
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-35.3667
eV
Raw total energy
-35.3667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

LaCu5 La3Ni4 Cu

Computed at

2022-02-03 19:51:41.537683

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: agm003310340).

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 agm003310340
data_agm003310340
_cell_length_a     4.09741
_cell_length_b     5.33045
_cell_length_c     6.97219
_cell_angle_alpha  114.13399
_cell_angle_beta   90.00000
_cell_angle_gamma  112.60273
_cell_volume       126.04383
_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 0.87053 0.74106 0.24127 1.00000
  La2 La 0.12947 0.25894 0.75873 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.65281 0.30562 0.42854 1.00000
  Cu3 Cu 0.34719 0.69438 0.57146 1.00000
  Ni1 Ni 0.86572 0.73143 0.81098 1.00000
  Ni2 Ni 0.13428 0.26857 0.18902 1.00000
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