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BaFe2N

Alexandria ALEX

Alex-ID: agm002861968 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
BaFe2N
Alex-ID
agm002861968
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
158.13
ų
Cell a
6.0690
Å
Cell b
6.0690
Å
Cell c
6.0702
Å
α angle
60.01
°
β angle
60.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2N
N
2.00 · 25.0%
Ba
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3473
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-54.1620
eV
Raw total energy
-54.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.3342
Total magnetisation
10.0162
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ba3FeN3 Fe

Computed at

2023-03-29 12:06:02.228497

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: agm002861968).

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 agm002861968
data_agm002861968
_cell_length_a     6.06905
_cell_length_b     6.06905
_cell_length_c     6.07018
_cell_angle_alpha  60.00618
_cell_angle_beta   60.00618
_cell_angle_gamma  90.00000
_cell_volume       158.12811
_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
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.37487 0.12500 0.25000 1.00000
  Fe2 Fe 0.37513 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.62513 0.75000 1.00000
  Fe4 Fe 0.87500 0.62487 0.75000 1.00000
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