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Ba3(FeN2)2

Alexandria ALEX

Alex-ID: agm005282587 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(FeN2)2
Alex-ID
agm005282587
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.64
ų
Cell a
7.5946
Å
Cell b
7.5946
Å
Cell c
5.6350
Å
α angle
86.90
°
β angle
86.90
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(FeN2)2
Ba
6.00 · 33.3%
Fe
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.4467
eV/atom
Corrected total energy
-117.0468
eV
Raw total energy
-117.0468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
8.9784
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Ba2Fe2N3 BaFeN3 Ba3FeN3

Computed at

2023-05-07 15:20:33.887138

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: agm005282587).

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 agm005282587
data_agm005282587
_cell_length_a     7.59463
_cell_length_b     7.59463
_cell_length_c     5.63504
_cell_angle_alpha  86.89664
_cell_angle_beta   86.89664
_cell_angle_gamma  72.12944
_cell_volume       308.64393
_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
  Ba1 Ba 0.00451 0.73607 0.05945 1.00000
  Ba2 Ba 0.26393 0.99549 0.44055 1.00000
  Ba3 Ba 0.99549 0.26393 0.94055 1.00000
  Ba4 Ba 0.73607 0.00451 0.55945 1.00000
  Ba5 Ba 0.40606 0.59394 0.75000 1.00000
  Ba6 Ba 0.59394 0.40606 0.25000 1.00000
  Fe1 Fe 0.83954 0.59022 0.55977 1.00000
  Fe2 Fe 0.40978 0.16046 0.94023 1.00000
  Fe3 Fe 0.16046 0.40978 0.44023 1.00000
  Fe4 Fe 0.59022 0.83954 0.05977 1.00000
  N1 N 0.05972 0.65726 0.54094 1.00000
  N2 N 0.34274 0.94028 0.95906 1.00000
  N3 N 0.94028 0.34274 0.45906 1.00000
  N4 N 0.65726 0.05972 0.04094 1.00000
  N5 N 0.73202 0.64590 0.86669 1.00000
  N6 N 0.35410 0.26798 0.63331 1.00000
  N7 N 0.26798 0.35410 0.13331 1.00000
  N8 N 0.64590 0.73202 0.36669 1.00000
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