Navigation

HEAS Data Platform · Materials Science Database

La6CoNi

Alexandria ALEX

Alex-ID: agm005802787 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6CoNi
Alex-ID
agm005802787
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.58
ų
Cell a
7.2137
Å
Cell b
7.2137
Å
Cell c
10.8080
Å
α angle
103.71
°
β angle
114.45
°
γ angle
91.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CoNi
La
12.00 · 75.0%
Co
2.00 · 12.5%
Ni
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-85.7407
eV
Raw total energy
-85.7406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
17.9393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_767_spg12

Decomposition

La4Co La3Ni4 La

Computed at

2023-07-25 05:00:23.361551

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: agm005802787).

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 agm005802787
data_agm005802787
_cell_length_a     7.21369
_cell_length_b     7.21369
_cell_length_c     10.80798
_cell_angle_alpha  103.71266
_cell_angle_beta   114.44641
_cell_angle_gamma  91.42055
_cell_volume       492.57739
_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 0.17503 0.79471 0.96974 1.00000
  La2 La 0.82497 0.20529 0.03026 1.00000
  La3 La 0.82886 0.71872 0.54759 1.00000
  La4 La 0.17114 0.28128 0.45241 1.00000
  La5 La 0.75667 0.27521 0.66331 1.00000
  La6 La 0.24333 0.72479 0.33669 1.00000
  La7 La 0.38810 0.90664 0.66331 1.00000
  La8 La 0.61190 0.09336 0.33669 1.00000
  La9 La 0.77308 0.75843 0.17064 1.00000
  La10 La 0.22692 0.24157 0.82936 1.00000
  La11 La 0.58779 0.60244 0.82936 1.00000
  La12 La 0.41221 0.39756 0.17064 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Get direct link