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Ba2SbN2

Alexandria ALEX

Alex-ID: agm003404589 · Space group: C2/c (#15)

Basic Information

Formula
Ba2SbN2
Alex-ID
agm003404589
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.85
ų
Cell a
5.1740
Å
Cell b
8.8237
Å
Cell c
7.4001
Å
α angle
101.84
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SbN2
Ba
4.00 · 40.0%
Sb
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.7610
eV/atom
Corrected total energy
-55.3560
eV
Raw total energy
-55.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.6448
Total magnetisation
1.2889
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

BaSb BaN2

Computed at

2022-02-11 09:37:15.293251

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: agm003404589).

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 agm003404589
data_agm003404589
_cell_length_a     5.17403
_cell_length_b     8.82369
_cell_length_c     7.40010
_cell_angle_alpha  101.83762
_cell_angle_beta   110.46234
_cell_angle_gamma  90.00000
_cell_volume       308.84679
_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 0.86906 0.12991 0.26360 1.00000
  Ba2 Ba 0.39454 0.62991 0.26360 1.00000
  Ba3 Ba 0.13094 0.87009 0.73640 1.00000
  Ba4 Ba 0.60546 0.37009 0.73640 1.00000
  Sb1 Sb 0.76433 0.75000 0.00000 1.00000
  Sb2 Sb 0.23567 0.25000 1.00000 1.00000
  N1 N 0.91993 0.46843 0.52345 1.00000
  N2 N 0.39648 0.03157 0.47655 1.00000
  N3 N 0.08007 0.53157 0.47655 1.00000
  N4 N 0.60352 0.96843 0.52345 1.00000
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