Navigation

HEAS Data Platform · Materials Science Database

Fe2AgN

Alexandria ALEX

Alex-ID: agm002860123 · Space group: I-42d (#122)

Basic Information

Formula
Fe2AgN
Alex-ID
agm002860123
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
101.77
ų
Cell a
5.8975
Å
Cell b
5.8975
Å
Cell c
5.0943
Å
α angle
54.63
°
β angle
54.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AgN
Fe
4.00 · 50.0%
Ag
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3764
eV/atom
Formation energy
0.2166
eV/atom
Corrected total energy
-53.7254
eV
Raw total energy
-53.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8594
Total magnetisation
5.7344
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Fe3N Ag FeN

Computed at

2017-01-20 20:21:00

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: agm002860123).

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 agm002860123
data_agm002860123
_cell_length_a     5.89749
_cell_length_b     5.89749
_cell_length_c     5.09434
_cell_angle_alpha  54.63185
_cell_angle_beta   54.63185
_cell_angle_gamma  90.00000
_cell_volume       101.77118
_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
  Fe1 Fe 0.49684 0.12500 0.25000 1.00000
  Fe2 Fe 0.25316 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.50316 0.75000 1.00000
  Fe4 Fe 0.87500 0.74684 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
Get direct link