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Ba6HN2

Alexandria ALEX

Alex-ID: agm005689897 · Space group: C2/m (#12)

Basic Information

Formula
Ba6HN2
Alex-ID
agm005689897
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.58
ų
Cell a
8.6060
Å
Cell b
8.6060
Å
Cell c
9.9582
Å
α angle
70.89
°
β angle
70.89
°
γ angle
28.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6HN2
Ba
6.00 · 66.7%
H
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-34.1922
eV
Raw total energy
-34.1922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

Ba3N BaH2 Ba2N

Computed at

2023-07-14 12:58:41.200516

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: agm005689897).

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 agm005689897
data_agm005689897
_cell_length_a     8.60602
_cell_length_b     8.60602
_cell_length_c     9.95817
_cell_angle_alpha  70.89047
_cell_angle_beta   70.89047
_cell_angle_gamma  28.15390
_cell_volume       327.58065
_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 0.95237 0.95237 0.79721 1.00000
  Ba2 Ba 0.29182 0.29182 0.12313 1.00000
  Ba3 Ba 0.70818 0.70818 0.87687 1.00000
  Ba4 Ba 0.35955 0.35955 0.55461 1.00000
  Ba5 Ba 0.64045 0.64045 0.44539 1.00000
  Ba6 Ba 0.04763 0.04763 0.20279 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  N1 N 0.33662 0.33662 0.83381 1.00000
  N2 N 0.66338 0.66338 0.16619 1.00000
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