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Ba8SN2

Alexandria ALEX

Alex-ID: agm005928895 · Space group: C2/m (#12)

Basic Information

Formula
Ba8SN2
Alex-ID
agm005928895
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
581.19
ų
Cell a
7.2792
Å
Cell b
9.0972
Å
Cell c
9.0972
Å
α angle
74.74
°
β angle
90.08
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SN2
Ba
8.00 · 72.7%
S
1.00 · 9.1%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.6912
eV/atom
Corrected total energy
-43.0181
eV
Raw total energy
-42.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
8.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_787_spg12

Decomposition

Ba3N BaS Ba

Computed at

2023-09-28 03:03:17

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: agm005928895).

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 agm005928895
data_agm005928895
_cell_length_a     7.27920
_cell_length_b     9.09724
_cell_length_c     9.09724
_cell_angle_alpha  74.74132
_cell_angle_beta   90.08370
_cell_angle_gamma  90.08369
_cell_volume       581.18669
_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 0.76529 0.69819 0.06978 1.00000
  Ba2 Ba 0.76529 0.06978 0.69819 1.00000
  Ba3 Ba 0.23471 0.30181 0.93022 1.00000
  Ba4 Ba 0.72629 0.63786 0.63786 1.00000
  Ba5 Ba 0.23471 0.93022 0.30181 1.00000
  Ba6 Ba 0.70934 0.16887 0.16887 1.00000
  Ba7 Ba 0.29066 0.83113 0.83113 1.00000
  Ba8 Ba 0.27371 0.36214 0.36214 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.36421 0.19564 0.19564 1.00000
  N2 N 0.63579 0.80436 0.80436 1.00000
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