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Ba6SeN3

Alexandria ALEX

Alex-ID: agm006006587 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba6SeN3
Alex-ID
agm006006587
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
670.21
ų
Cell a
4.1425
Å
Cell b
11.7142
Å
Cell c
14.5463
Å
α angle
108.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6SeN3
Ba
12.00 · 60.0%
Se
2.00 · 10.0%
N
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-94.1738
eV
Raw total energy
-94.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_681_spg11

Decomposition

Ba2N BaSe BaN2

Computed at

2023-09-19 03:50:11

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: agm006006587).

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 agm006006587
data_agm006006587
_cell_length_a     4.14254
_cell_length_b     11.71418
_cell_length_c     14.54630
_cell_angle_alpha  108.29202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.21209
_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 0.75000 0.20710 0.61843 1.00000
  Ba2 Ba 0.25000 0.79290 0.38157 1.00000
  Ba3 Ba 0.75000 0.13559 0.07142 1.00000
  Ba4 Ba 0.25000 0.86441 0.92858 1.00000
  Ba5 Ba 0.75000 0.64076 0.55114 1.00000
  Ba6 Ba 0.25000 0.35924 0.44886 1.00000
  Ba7 Ba 0.75000 0.50963 0.27109 1.00000
  Ba8 Ba 0.25000 0.49037 0.72891 1.00000
  Ba9 Ba 0.75000 0.33202 0.89806 1.00000
  Ba10 Ba 0.25000 0.66798 0.10194 1.00000
  Ba11 Ba 0.75000 0.95834 0.22321 1.00000
  Ba12 Ba 0.25000 0.04166 0.77679 1.00000
  Se1 Se 0.75000 0.62576 0.91228 1.00000
  Se2 Se 0.25000 0.37424 0.08772 1.00000
  N1 N 0.75000 0.42041 0.57732 1.00000
  N2 N 0.25000 0.57959 0.42268 1.00000
  N3 N 0.75000 0.72884 0.25012 1.00000
  N4 N 0.25000 0.27116 0.74988 1.00000
  N5 N 0.75000 0.03607 0.88929 1.00000
  N6 N 0.25000 0.96393 0.11071 1.00000
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