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Ba3FeHN3

Alexandria ALEX

Alex-ID: agm073033103 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Ba3FeHN3
Alex-ID
agm073033103
Elements
4
Sites
16
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
317.73
ų
Cell a
7.9819
Å
Cell b
7.9819
Å
Cell c
5.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3FeHN3
Ba
6.00 · 37.5%
Fe
2.00 · 12.5%
H
2.00 · 12.5%
N
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7402
eV/atom
Corrected total energy
-94.5001
eV
Raw total energy
-94.5001
eV

Electronic Structure

Indirect band gap
0.4735
eV
Direct band gap
0.6100
eV
DOS at Fermi level
-0.2710
Total magnetisation
4.0788
μB

Additional Information

Prototype ID

ABC3D3_31_spg11

Decomposition

Ba3FeHN3

Computed at

2024-10-29 01:54:59

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: agm073033103).

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 agm073033103
data_agm073033103
_cell_length_a     7.98193
_cell_length_b     7.98193
_cell_length_c     5.75846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.72603
_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 0.08614 0.34799 0.75000 1.00000
  Ba2 Ba 0.91386 0.65201 0.25000 1.00000
  Ba3 Ba 0.73814 0.08614 0.25000 1.00000
  Ba4 Ba 0.26186 0.91386 0.75000 1.00000
  Ba5 Ba 0.65201 0.73814 0.75000 1.00000
  Ba6 Ba 0.34799 0.26186 0.25000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  N1 N 0.12520 0.44359 0.25000 1.00000
  N2 N 0.87480 0.55641 0.75000 1.00000
  N3 N 0.68161 0.12520 0.75000 1.00000
  N4 N 0.31839 0.87480 0.25000 1.00000
  N5 N 0.55641 0.68161 0.25000 1.00000
  N6 N 0.44359 0.31839 0.75000 1.00000
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