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Ba5Si(HN2)2

Alexandria ALEX

Alex-ID: agm004680433 · Space group: Amm2 (#38)

Basic Information

Formula
Ba5Si(HN2)2
Alex-ID
agm004680433
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.65
ų
Cell a
6.4093
Å
Cell b
5.9297
Å
Cell c
7.8699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Si(HN2)2
Ba
5.00 · 41.7%
Si
1.00 · 8.3%
H
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.6721
eV/atom
Corrected total energy
-61.3912
eV
Raw total energy
-61.3912
eV

Electronic Structure

Indirect band gap
0.3016
eV
Direct band gap
0.5525
eV
DOS at Fermi level
0.5249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

Ba2HN BaSiN2

Computed at

2022-06-22 21:42:10.894825

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: agm004680433).

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 agm004680433
data_agm004680433
_cell_length_a     6.40929
_cell_length_b     5.92970
_cell_length_c     7.86987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.71361
_cell_volume       251.65391
_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 0.08225 0.36538 0.21552 1.00000
  Ba2 Ba 0.41172 0.00000 0.50000 1.00000
  Ba3 Ba 0.08225 0.36538 0.78448 1.00000
  Ba4 Ba 0.71688 0.63462 0.78448 1.00000
  Ba5 Ba 0.71688 0.63462 0.21552 1.00000
  Si1 Si 0.42011 1.00000 0.00000 1.00000
  H1 H 0.92525 0.54098 0.50000 1.00000
  H2 H 0.38427 0.45902 0.50000 1.00000
  N1 N 0.58481 1.00000 0.18937 1.00000
  N2 N 0.58481 1.00000 0.81063 1.00000
  N3 N 0.39241 0.28839 0.00000 1.00000
  N4 N 0.10402 0.71161 0.00000 1.00000
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