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Ba5As2NCl

Alexandria ALEX

Alex-ID: agm005178607 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba5As2NCl
Alex-ID
agm005178607
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
343.03
ų
Cell a
5.2814
Å
Cell b
8.0393
Å
Cell c
9.4022
Å
α angle
115.31
°
β angle
106.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5As2NCl
Ba
5.00 · 55.6%
As
2.00 · 22.2%
N
1.00 · 11.1%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-1.1365
eV/atom
Corrected total energy
-38.3479
eV
Raw total energy
-38.3479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
1.2286
Total magnetisation
0.0933
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba8As5Cl Ba2N2Cl Ba2N Ba2NCl

Computed at

2023-01-17 02:49:52.436119

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: agm005178607).

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 agm005178607
data_agm005178607
_cell_length_a     5.28144
_cell_length_b     8.03932
_cell_length_c     9.40217
_cell_angle_alpha  115.31056
_cell_angle_beta   106.31170
_cell_angle_gamma  90.00000
_cell_volume       343.02664
_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 0.63906 0.90819 0.27811 1.00000
  Ba2 Ba 0.36094 0.09181 0.72189 1.00000
  Ba3 Ba 0.36094 0.63008 0.72189 1.00000
  Ba4 Ba 0.63906 0.36992 0.27811 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  As1 As 0.20399 0.20399 0.40799 1.00000
  As2 As 0.79601 0.79601 0.59201 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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