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Ba3(AlN2)2

Alexandria ALEX

Alex-ID: agm005657230 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(AlN2)2
Alex-ID
agm005657230
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
326.31
ų
Cell a
5.9787
Å
Cell b
7.5439
Å
Cell c
7.5439
Å
α angle
73.88
°
β angle
92.72
°
γ angle
92.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AlN2)2
Ba
6.00 · 33.3%
Al
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.9503
eV/atom
Corrected total energy
-107.2438
eV
Raw total energy
-107.2438
eV

Electronic Structure

Indirect band gap
1.2543
eV
Direct band gap
1.3600
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Ba3(AlN2)2

Computed at

2023-06-27 18:47:22.763183

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: agm005657230).

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 agm005657230
data_agm005657230
_cell_length_a     5.97873
_cell_length_b     7.54392
_cell_length_c     7.54392
_cell_angle_alpha  73.88449
_cell_angle_beta   92.72076
_cell_angle_gamma  92.72076
_cell_volume       326.30685
_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 0.07634 0.26274 0.99032 1.00000
  Ba2 Ba 0.42366 0.00968 0.73726 1.00000
  Ba3 Ba 0.92366 0.73726 0.00968 1.00000
  Ba4 Ba 0.57634 0.99032 0.26274 1.00000
  Ba5 Ba 0.75000 0.39651 0.60349 1.00000
  Ba6 Ba 0.25000 0.60349 0.39651 1.00000
  Al1 Al 0.56367 0.40573 0.16950 1.00000
  Al2 Al 0.93633 0.83050 0.59427 1.00000
  Al3 Al 0.43633 0.59427 0.83050 1.00000
  Al4 Al 0.06367 0.16950 0.40573 1.00000
  N1 N 0.52097 0.33749 0.93583 1.00000
  N2 N 0.97903 0.06417 0.66251 1.00000
  N3 N 0.47903 0.66251 0.06417 1.00000
  N4 N 0.02097 0.93583 0.33749 1.00000
  N5 N 0.87038 0.36573 0.26294 1.00000
  N6 N 0.62962 0.73706 0.63427 1.00000
  N7 N 0.12962 0.63427 0.73706 1.00000
  N8 N 0.37038 0.26294 0.36573 1.00000
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