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BaN2Cl3

Alexandria ALEX

Alex-ID: agm005696293 · Space group: Cmcm (#63)

Basic Information

Formula
BaN2Cl3
Alex-ID
agm005696293
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.85
ų
Cell a
8.6953
Å
Cell b
5.5170
Å
Cell c
8.9055
Å
α angle
90.04
°
β angle
119.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaN2Cl3
Ba
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
1.8295
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-41.5610
eV
Raw total energy
-41.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.8060
Total magnetisation
12.4537
μB

Additional Information

Prototype ID

AB2C3_1057_spg63

Decomposition

N2Cl BaCl2

Computed at

2023-08-23 18:58:57.482229

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: agm005696293).

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 agm005696293
data_agm005696293
_cell_length_a     8.69528
_cell_length_b     5.51703
_cell_length_c     8.90553
_cell_angle_alpha  90.04127
_cell_angle_beta   119.22202
_cell_angle_gamma  90.00000
_cell_volume       372.84670
_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 0.24750 0.25000 0.00000 1.00000
  Ba2 Ba 0.75250 0.75000 1.00000 1.00000
  N1 N 0.17190 0.25164 0.61122 1.00000
  N2 N 0.43932 0.75164 0.61122 1.00000
  N3 N 0.56068 0.24836 0.38878 1.00000
  N4 N 0.82810 0.74836 0.38878 1.00000
  Cl1 Cl 0.38434 0.75000 1.00000 1.00000
  Cl2 Cl 0.61566 0.25000 0.00000 1.00000
  Cl3 Cl 0.87244 0.99975 0.74487 1.00000
  Cl4 Cl 0.12758 0.50025 0.25513 1.00000
  Cl5 Cl 0.87242 0.49975 0.74487 1.00000
  Cl6 Cl 0.12756 0.00025 0.25513 1.00000
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