Navigation

HEAS Data Platform · Materials Science Database

Li2Ni6C

Alexandria ALEX

Alex-ID: agm079073976 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2Ni6C
Alex-ID
agm079073976
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
95.38
ų
Cell a
3.7400
Å
Cell b
3.7400
Å
Cell c
6.8189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni6C
Li
2.00 · 22.2%
Ni
6.00 · 66.7%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0401
eV/atom
Corrected total energy
-48.1160
eV
Raw total energy
-48.1160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7030
Total magnetisation
0.9142
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Li2Ni6C

Computed at

2025-04-07 00:34:29

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: agm079073976).

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 agm079073976
data_agm079073976
_cell_length_a     3.73996
_cell_length_b     3.73996
_cell_length_c     6.81889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.37806
_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
  Li1 Li 0.50000 0.50000 0.25450 1.00000
  Li2 Li 0.50000 0.50000 0.74550 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  Ni5 Ni 0.00000 0.00000 0.27232 1.00000
  Ni6 Ni 0.00000 0.00000 0.72768 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link