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BaAsN

Alexandria ALEX

Alex-ID: agm005609756 · Space group: P2_1/m (#11)

Basic Information

Formula
BaAsN
Alex-ID
agm005609756
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.92
ų
Cell a
7.3912
Å
Cell b
7.4325
Å
Cell c
5.9712
Å
α angle
101.27
°
β angle
127.68
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAsN
Ba
2.00 · 33.3%
As
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.6534
eV/atom
Corrected total energy
-32.9700
eV
Raw total energy
-32.9700
eV

Electronic Structure

Indirect band gap
0.0138
eV
Direct band gap
0.1815
eV
DOS at Fermi level
0.4941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7688_spg2

Decomposition

BaN4 Ba3As4

Computed at

2023-06-18 00:12:10.687794

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: agm005609756).

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 agm005609756
data_agm005609756
_cell_length_a     7.39122
_cell_length_b     7.43248
_cell_length_c     5.97120
_cell_angle_alpha  101.27150
_cell_angle_beta   127.67788
_cell_angle_gamma  120.22683
_cell_volume       151.91712
_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 0.89644 0.24997 0.11077 1.00000
  Ba2 Ba 0.10356 0.75003 0.88923 1.00000
  As1 As 0.82315 0.75036 0.17498 1.00000
  As2 As 0.17685 0.24964 0.82502 1.00000
  N1 N 0.13097 0.75016 0.40801 1.00000
  N2 N 0.86903 0.24984 0.59199 1.00000
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