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LaCu5Ni3

Alexandria ALEX

Alex-ID: agm072175012 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LaCu5Ni3
Alex-ID
agm072175012
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
132.98
ų
Cell a
4.8768
Å
Cell b
4.8768
Å
Cell c
6.4566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu5Ni3
La
1.00 · 11.1%
Cu
5.00 · 55.6%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-42.9266
eV
Raw total energy
-42.9266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7750
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

LaCu2Ni3 Cu

Computed at

2024-09-25 22:06:22.611486

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: agm072175012).

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 agm072175012
data_agm072175012
_cell_length_a     4.87675
_cell_length_b     4.87675
_cell_length_c     6.45658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.98257
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.66667 0.33333 0.81350 1.00000
  Cu3 Cu 0.33333 0.66667 0.18650 1.00000
  Cu4 Cu 0.33333 0.66667 0.81350 1.00000
  Cu5 Cu 0.66667 0.33333 0.18650 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
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