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Ba8NCl4

Alexandria ALEX

Alex-ID: agm097526232 · Space group: Pm (#6)

Basic Information

Formula
Ba8NCl4
Alex-ID
agm097526232
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
585.77
ų
Cell a
4.5041
Å
Cell b
11.6347
Å
Cell c
11.4751
Å
α angle
103.07
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8NCl4
Ba
8.00 · 61.5%
N
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-1.3575
eV/atom
Corrected total energy
-45.9970
eV
Raw total energy
-45.9970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.6649
Total magnetisation
0.5042
μB

Additional Information

Prototype ID

AB4C8_1638_spg6

Decomposition

Ba2NCl Ba BaCl2

Computed at

2025-06-17 18:31:22

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: agm097526232).

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 agm097526232
data_agm097526232
_cell_length_a     4.50409
_cell_length_b     11.63471
_cell_length_c     11.47506
_cell_angle_alpha  103.06620
_cell_angle_beta   89.98910
_cell_angle_gamma  90.00476
_cell_volume       585.76764
_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 0.38450 0.15983 0.32017 1.00000
  Ba2 Ba 0.38469 0.08016 0.90163 1.00000
  Ba3 Ba 0.38453 0.54907 0.48577 1.00000
  Ba4 Ba 0.38484 0.71592 0.85457 1.00000
  Ba5 Ba 0.88463 0.43036 0.13297 1.00000
  Ba6 Ba 0.88446 0.34485 0.69958 1.00000
  Ba7 Ba 0.38454 0.78121 0.25633 1.00000
  Ba8 Ba 0.88477 0.89353 0.63312 1.00000
  N1 N 0.38483 0.88430 0.75551 1.00000
  Cl1 Cl 0.88459 0.15280 0.12140 1.00000
  Cl2 Cl 0.88444 0.97737 0.36590 1.00000
  Cl3 Cl 0.88467 0.68369 0.06412 1.00000
  Cl4 Cl 0.88450 0.34692 0.40892 1.00000
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