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Ba6As2NCl

Alexandria ALEX

Alex-ID: agm004971237 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba6As2NCl
Alex-ID
agm004971237
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
720.88
ų
Cell a
7.5072
Å
Cell b
8.7133
Å
Cell c
11.0223
Å
α angle
90.00
°
β angle
88.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6As2NCl
Ba
12.00 · 60.0%
As
4.00 · 20.0%
N
2.00 · 10.0%
Cl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.1191
eV/atom
Corrected total energy
-82.4648
eV
Raw total energy
-82.4648
eV

Electronic Structure

Indirect band gap
0.0145
eV
Direct band gap
0.0464
eV
DOS at Fermi level
6.7781
Total magnetisation
3.7998
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Ba8As5Cl Ba3N Ba2AsCl Ba2N

Computed at

2022-07-29 02:41:51.679890

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: agm004971237).

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 agm004971237
data_agm004971237
_cell_length_a     7.50720
_cell_length_b     8.71325
_cell_length_c     11.02235
_cell_angle_alpha  90.00000
_cell_angle_beta   88.95987
_cell_angle_gamma  90.00000
_cell_volume       720.87593
_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 0.30564 0.66284 0.06591 1.00000
  Ba2 Ba 0.80564 0.83716 0.56591 1.00000
  Ba3 Ba 0.69436 0.33716 0.93409 1.00000
  Ba4 Ba 0.19436 0.16284 0.43409 1.00000
  Ba5 Ba 0.34737 0.71090 0.43650 1.00000
  Ba6 Ba 0.84737 0.78910 0.93650 1.00000
  Ba7 Ba 0.65263 0.28910 0.56350 1.00000
  Ba8 Ba 0.15263 0.21090 0.06350 1.00000
  Ba9 Ba 0.86462 0.53831 0.23128 1.00000
  Ba10 Ba 0.36462 0.96169 0.73128 1.00000
  Ba11 Ba 0.13538 0.46169 0.76872 1.00000
  Ba12 Ba 0.63538 0.03831 0.26872 1.00000
  As1 As 0.05767 0.88805 0.24795 1.00000
  As2 As 0.55767 0.61195 0.74795 1.00000
  As3 As 0.94233 0.11195 0.75205 1.00000
  As4 As 0.44233 0.38805 0.25205 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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