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HEAS Data Platform · Materials Science Database

Li2Ni6C

Alexandria ALEX

Alex-ID: agm005779137 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Li2Ni6C
Alex-ID
agm005779137
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
188.52
ų
Cell a
5.1071
Å
Cell b
5.1075
Å
Cell c
7.2271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni6C
Li
4.00 · 22.2%
Ni
12.00 · 66.7%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0806
eV/atom
Corrected total energy
-96.9602
eV
Raw total energy
-96.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.9273
Total magnetisation
2.3161
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Li2Ni6C

Computed at

2023-07-08 11:56:15.828892

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: agm005779137).

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 agm005779137
data_agm005779137
_cell_length_a     5.10714
_cell_length_b     5.10747
_cell_length_c     7.22708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00263
_cell_angle_gamma  90.00000
_cell_volume       188.51547
_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 0.99979 0.50003 0.74993 1.00000
  Li2 Li 0.50021 0.00003 0.75007 1.00000
  Li3 Li 0.49979 0.99997 0.24993 1.00000
  Li4 Li 0.00021 0.49997 0.25007 1.00000
  Ni1 Ni 1.00000 0.99999 0.24054 1.00000
  Ni2 Ni 0.74059 0.74082 0.49993 1.00000
  Ni3 Ni 0.75922 0.75937 0.00006 1.00000
  Ni4 Ni 0.74078 0.25937 0.49994 1.00000
  Ni5 Ni 0.75941 0.24082 0.00007 1.00000
  Ni6 Ni 0.50000 0.49999 0.25946 1.00000
  Ni7 Ni 0.00000 0.00001 0.75946 1.00000
  Ni8 Ni 0.25941 0.25918 0.50007 1.00000
  Ni9 Ni 0.24078 0.24063 0.99994 1.00000
  Ni10 Ni 0.25922 0.74063 0.50006 1.00000
  Ni11 Ni 0.24059 0.75918 0.99993 1.00000
  Ni12 Ni 0.50000 0.50001 0.74054 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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