Navigation

HEAS Data Platform · Materials Science Database

Li5FeHgN2

Alexandria ALEX

Alex-ID: agm005148748 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5FeHgN2
Alex-ID
agm005148748
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.40
ų
Cell a
4.0897
Å
Cell b
4.0897
Å
Cell c
7.6765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5FeHgN2
Li
5.00 · 55.6%
Fe
1.00 · 11.1%
Hg
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.3577
eV/atom
Corrected total energy
-37.5170
eV
Raw total energy
-37.5170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6062
Total magnetisation
3.0398
μB

Additional Information

Prototype ID

ABC2D5_276_spg123

Decomposition

Li7FeN4 Li4Hg3 Li2Hg Fe

Computed at

2023-01-08 08:43:22.837143

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: agm005148748).

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 agm005148748
data_agm005148748
_cell_length_a     4.08973
_cell_length_b     4.08973
_cell_length_c     7.67650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.39622
_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 0.77724 1.00000
  Li3 Li 0.50000 0.00000 0.22276 1.00000
  Li4 Li 0.00000 0.50000 0.22276 1.00000
  Li5 Li 0.50000 0.00000 0.77724 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.23815 1.00000
  N2 N 0.00000 0.00000 0.76185 1.00000
Get direct link