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Li5FeAuN2

Alexandria ALEX

Alex-ID: agm005148696 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5FeAuN2
Alex-ID
agm005148696
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.95
ų
Cell a
4.1157
Å
Cell b
4.1157
Å
Cell c
7.4356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5FeAuN2
Li
5.00 · 55.6%
Fe
1.00 · 11.1%
Au
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-40.6350
eV
Raw total energy
-40.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
4.2136
Total magnetisation
0.6097
μB

Additional Information

Prototype ID

ABC2D5_276_spg123

Decomposition

LiFeN Li5Au3 Li7FeN4 Fe

Computed at

2023-01-08 08:43:22.026647

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: agm005148696).

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 agm005148696
data_agm005148696
_cell_length_a     4.11573
_cell_length_b     4.11573
_cell_length_c     7.43563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.95415
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.77651 1.00000
  Li3 Li 0.50000 0.00000 0.22349 1.00000
  Li4 Li 0.00000 0.50000 0.22349 1.00000
  Li5 Li 0.50000 0.00000 0.77651 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.22875 1.00000
  N2 N 0.00000 0.00000 0.77125 1.00000
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