Navigation

HEAS Data Platform · Materials Science Database

LaCu11Ni

Alexandria ALEX

Alex-ID: agm005697811 · Space group: C2/m (#12)

Basic Information

Formula
LaCu11Ni
Alex-ID
agm005697811
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.01
ų
Cell a
4.8693
Å
Cell b
6.5294
Å
Cell c
6.5723
Å
α angle
81.51
°
β angle
68.26
°
γ angle
66.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu11Ni
La
1.00 · 7.7%
Cu
11.00 · 84.6%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-56.7825
eV
Raw total energy
-56.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.2575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

LaCu5 La3Ni4 Cu

Computed at

2023-06-29 15:33:26.917981

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: agm005697811).

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 agm005697811
data_agm005697811
_cell_length_a     4.86929
_cell_length_b     6.52942
_cell_length_c     6.57229
_cell_angle_alpha  81.50915
_cell_angle_beta   68.25716
_cell_angle_gamma  66.51039
_cell_volume       178.00713
_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 0.26666 0.23099 0.23109 1.00000
  Cu2 Cu 0.73334 0.76901 0.76891 1.00000
  Cu3 Cu 0.50226 0.76901 0.23109 1.00000
  Cu4 Cu 0.49774 0.23099 0.76891 1.00000
  Cu5 Cu 0.37178 0.64102 0.64573 1.00000
  Cu6 Cu 0.62822 0.35898 0.35427 1.00000
  Cu7 Cu 0.98250 0.35898 0.64573 1.00000
  Cu8 Cu 0.01750 0.64102 0.35427 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Get direct link