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Ba6Br2N3Cl

Alexandria ALEX

Alex-ID: agm077625645 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Br2N3Cl
Alex-ID
agm077625645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.57
ų
Cell a
7.2381
Å
Cell b
7.2381
Å
Cell c
8.2401
Å
α angle
81.60
°
β angle
98.40
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Br2N3Cl
Ba
6.00 · 50.0%
Br
2.00 · 16.7%
N
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.3596
eV/atom
Corrected total energy
-56.3091
eV
Raw total energy
-56.3091
eV

Electronic Structure

Indirect band gap
1.2281
eV
Direct band gap
1.2281
eV
DOS at Fermi level
-0.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ba2NCl Ba2BrN

Computed at

2025-01-09 18:55:36

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: agm077625645).

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 agm077625645
data_agm077625645
_cell_length_a     7.23814
_cell_length_b     7.23814
_cell_length_c     8.24008
_cell_angle_alpha  81.59941
_cell_angle_beta   98.40059
_cell_angle_gamma  60.00529
_cell_volume       357.57295
_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 0.43421 0.89545 0.31316 1.00000
  Ba2 Ba 0.56579 0.10455 0.68684 1.00000
  Ba3 Ba 0.89545 0.43421 0.68684 1.00000
  Ba4 Ba 0.10455 0.56579 0.31316 1.00000
  Ba5 Ba 0.22607 0.77393 0.69002 1.00000
  Ba6 Ba 0.77393 0.22607 0.30998 1.00000
  Br1 Br 0.66733 0.66733 0.00000 1.00000
  Br2 Br 0.33267 0.33267 0.00000 1.00000
  N1 N 0.83424 0.83424 0.50000 1.00000
  N2 N 0.16576 0.16576 0.50000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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