Navigation

HEAS Data Platform · Materials Science Database

Li2Fe2Ni7

Alexandria ALEX

Alex-ID: agm005570586 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Fe2Ni7
Alex-ID
agm005570586
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.89
ų
Cell a
4.7163
Å
Cell b
5.8695
Å
Cell c
4.7163
Å
α angle
99.56
°
β angle
90.35
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe2Ni7
Li
2.00 · 18.2%
Fe
2.00 · 18.2%
Ni
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
0.1945
eV/atom
Corrected total energy
-59.1002
eV
Raw total energy
-59.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.9779
Total magnetisation
9.6665
μB

Additional Information

Prototype ID

A2B2C7_252_spg12

Decomposition

FeNi3 Li LiNi

Computed at

2023-06-04 17:18:55.792865

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: agm005570586).

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 agm005570586
data_agm005570586
_cell_length_a     4.71635
_cell_length_b     5.86953
_cell_length_c     4.71634
_cell_angle_alpha  99.55640
_cell_angle_beta   90.34931
_cell_angle_gamma  99.55640
_cell_volume       126.88674
_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 0.58264 0.33959 0.58264 1.00000
  Li2 Li 0.41736 0.66041 0.41736 1.00000
  Fe1 Fe 0.79687 1.00000 0.20313 1.00000
  Fe2 Fe 0.20313 0.00000 0.79687 1.00000
  Ni1 Ni 0.08470 0.31819 0.49480 1.00000
  Ni2 Ni 0.50520 0.68181 0.91530 1.00000
  Ni3 Ni 0.91530 0.68181 0.50520 1.00000
  Ni4 Ni 0.49480 0.31819 0.08470 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  Ni6 Ni 0.28356 0.96940 0.28356 1.00000
  Ni7 Ni 0.71644 0.03060 0.71644 1.00000
Get direct link