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Li4FeN2

Alexandria ALEX

Alex-ID: agm005486283 · Space group: Immm (#71)

Basic Information

Formula
Li4FeN2
Alex-ID
agm005486283
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
84.71
ų
Cell a
5.7168
Å
Cell b
5.7168
Å
Cell c
5.7168
Å
α angle
145.51
°
β angle
125.81
°
γ angle
65.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4FeN2
Li
4.00 · 57.1%
Fe
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.3717
eV/atom
Corrected total energy
-34.6251
eV
Raw total energy
-34.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.9457
Total magnetisation
0.2833
μB

Additional Information

Prototype ID

AB2C4_1747_spg71

Decomposition

Li3N Li7FeN4 Fe

Computed at

2023-03-19 09:28:37.067004

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: agm005486283).

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 agm005486283
data_agm005486283
_cell_length_a     5.71681
_cell_length_b     5.71681
_cell_length_c     5.71681
_cell_angle_alpha  145.50965
_cell_angle_beta   125.81309
_cell_angle_gamma  65.83508
_cell_volume       84.70701
_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 0.91737 0.65764 0.25973 1.00000
  Li2 Li 0.08263 0.34236 0.74027 1.00000
  Li3 Li 0.60209 0.34236 0.25973 1.00000
  Li4 Li 0.39791 0.65764 0.74027 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.17845 0.17845 0.00000 1.00000
  N2 N 0.82155 0.82155 0.00000 1.00000
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