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Fe2AsN3

Alexandria ALEX

Alex-ID: agm002223391 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Fe2AsN3
Alex-ID
agm002223391
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
122.48
ų
Cell a
4.8444
Å
Cell b
5.6522
Å
Cell c
5.6522
Å
α angle
127.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AsN3
As
2.00 · 16.7%
Fe
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4446
eV/atom
Formation energy
0.1800
eV/atom
Corrected total energy
-88.7047
eV
Raw total energy
-88.7047
eV

Electronic Structure

Indirect band gap
0.2609
eV
Direct band gap
0.3647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

AsN FeN

Computed at

2018-07-20 13:51:00

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: agm002223391).

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 agm002223391
data_agm002223391
_cell_length_a     4.84439
_cell_length_b     5.65223
_cell_length_c     5.65223
_cell_angle_alpha  127.68620
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.47817
_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
  As1 As 0.49947 0.18642 0.18642 1.00000
  As2 As 0.99947 0.81358 0.81358 1.00000
  Fe1 Fe 0.49756 0.89650 0.50655 1.00000
  Fe2 Fe 0.49756 0.50655 0.89650 1.00000
  Fe3 Fe 0.99756 0.10350 0.49345 1.00000
  Fe4 Fe 0.99756 0.49345 0.10350 1.00000
  N1 N 0.38615 0.83023 0.83023 1.00000
  N2 N 0.88615 0.16977 0.16977 1.00000
  N3 N 0.36958 0.20266 0.50744 1.00000
  N4 N 0.86958 0.79734 0.49256 1.00000
  N5 N 0.36958 0.50743 0.20266 1.00000
  N6 N 0.86958 0.49257 0.79734 1.00000
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