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HEAS Data Platform · Materials Science Database

La3CuNi3

Alexandria ALEX

Alex-ID: agm005937101 · Space group: Cmcm (#63)

Basic Information

Formula
La3CuNi3
Alex-ID
agm005937101
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.08
ų
Cell a
4.2965
Å
Cell b
5.5273
Å
Cell c
13.3027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CuNi3
La
6.00 · 42.9%
Cu
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.2929
eV/atom
Corrected total energy
-76.6880
eV
Raw total energy
-76.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.4700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

LaCu2 La3Ni4 LaCu

Computed at

2023-08-06 11:29:26.100115

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: agm005937101).

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 agm005937101
data_agm005937101
_cell_length_a     4.29652
_cell_length_b     5.52734
_cell_length_c     13.30270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.87121
_cell_volume       291.07993
_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 0.21323 0.42646 0.89708 1.00000
  La2 La 0.78677 0.57354 0.10292 1.00000
  La3 La 0.21323 0.42646 0.60292 1.00000
  La4 La 0.78677 0.57354 0.39708 1.00000
  La5 La 0.49387 0.98774 0.75000 1.00000
  La6 La 0.50613 0.01226 0.25000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.92939 0.85877 0.91558 1.00000
  Ni2 Ni 0.07061 0.14123 0.08442 1.00000
  Ni3 Ni 0.92939 0.85877 0.58442 1.00000
  Ni4 Ni 0.07061 0.14123 0.41558 1.00000
  Ni5 Ni 0.78882 0.57764 0.75000 1.00000
  Ni6 Ni 0.21118 0.42236 0.25000 1.00000
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