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BaAlSi4N5O3

Alexandria ALEX

Alex-ID: agm005285316 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
BaAlSi4N5O3
Alex-ID
agm005285316
Elements
5
Sites
28
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
370.89
ų
Cell a
7.4780
Å
Cell b
7.4780
Å
Cell c
9.4475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlSi4N5O3
Ba
2.00 · 7.1%
Al
2.00 · 7.1%
Si
8.00 · 28.6%
N
10.00 · 35.7%
O
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-2.0787
eV/atom
Corrected total energy
-222.1978
eV
Raw total energy
-217.9840
eV

Electronic Structure

Indirect band gap
3.2225
eV
Direct band gap
3.2844
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC3D4E5_0_spg36

Decomposition

BaAl2Si3(NO)4 Ba3Si6N4O9 BaAlSi5N7O2 BaAl2(SiO4)2

Computed at

2023-05-11 18:44:32.676421

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: agm005285316).

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 agm005285316
data_agm005285316
_cell_length_a     7.47798
_cell_length_b     7.47798
_cell_length_c     9.44746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.40871
_cell_volume       370.89322
_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 0.97114 0.02886 0.01483 1.00000
  Ba2 Ba 0.02886 0.97114 0.51483 1.00000
  Al1 Al 0.47152 0.52848 0.24273 1.00000
  Al2 Al 0.52848 0.47152 0.74273 1.00000
  Si1 Si 0.29798 0.70202 0.01203 1.00000
  Si2 Si 0.70202 0.29798 0.51203 1.00000
  Si3 Si 0.92082 0.57640 0.23187 1.00000
  Si4 Si 0.42360 0.07918 0.23187 1.00000
  Si5 Si 0.07918 0.42360 0.73187 1.00000
  Si6 Si 0.57640 0.92082 0.73187 1.00000
  Si7 Si 0.28898 0.71102 0.45340 1.00000
  Si8 Si 0.71102 0.28898 0.95340 1.00000
  N1 N 0.40783 0.59217 0.07938 1.00000
  N2 N 0.59217 0.40783 0.57938 1.00000
  N3 N 0.20042 0.79958 0.13609 1.00000
  N4 N 0.79958 0.20042 0.63609 1.00000
  N5 N 0.70936 0.29064 0.13923 1.00000
  N6 N 0.29064 0.70936 0.63923 1.00000
  N7 N 0.97473 0.52822 0.40078 1.00000
  N8 N 0.47178 0.02527 0.40078 1.00000
  N9 N 0.02527 0.47178 0.90078 1.00000
  N10 N 0.52822 0.97473 0.90078 1.00000
  O1 O 0.80056 0.69419 0.25187 1.00000
  O2 O 0.30581 0.19944 0.25187 1.00000
  O3 O 0.19944 0.30581 0.75187 1.00000
  O4 O 0.69419 0.80056 0.75187 1.00000
  O5 O 0.39975 0.60025 0.39709 1.00000
  O6 O 0.60025 0.39975 0.89709 1.00000
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