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Ba4H4N

Alexandria ALEX

Alex-ID: agm003597337 · Space group: I-42m (#121)

Basic Information

Formula
Ba4H4N
Alex-ID
agm003597337
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
268.42
ų
Cell a
6.7491
Å
Cell b
6.7491
Å
Cell c
7.5829
Å
α angle
116.42
°
β angle
116.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4H4N
Ba
4.00 · 44.4%
H
4.00 · 44.4%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-32.5090
eV
Raw total energy
-32.5090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.4929
Total magnetisation
1.0178
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

BaH2 Ba2N

Computed at

2022-04-04 20:31:05.960954

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: agm003597337).

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 agm003597337
data_agm003597337
_cell_length_a     6.74911
_cell_length_b     6.74911
_cell_length_c     7.58292
_cell_angle_alpha  116.42466
_cell_angle_beta   116.42466
_cell_angle_gamma  90.00000
_cell_volume       268.42088
_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 0.66499 0.66499 0.75702 1.00000
  Ba2 Ba 0.33501 0.90797 0.24298 1.00000
  Ba3 Ba 0.09203 0.09203 0.75702 1.00000
  Ba4 Ba 0.90797 0.33501 0.24298 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.28401 0.28401 0.56801 1.00000
  H4 H 0.71599 0.71599 0.43199 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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