Al3Ga2BN6
Alexandria ALEXAlex-ID: agm070903933 · Space group: P4_332 (#212)
Basic Information
Formula
Al3Ga2BN6
Alex-ID
agm070903933
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
650.28
ų
Cell a
8.6636
Å
Cell b
8.6636
Å
Cell c
8.6636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al3Ga2BN6
Al
12.00 · 25.0%
Ga
8.00 · 16.7%
B
4.00 · 8.3%
N
24.00 · 50.0%
Energy & Stability
Energy above hull
1.5208
eV/atom
Formation energy
0.2551
eV/atom
Corrected total energy
-274.5061
eV
Raw total energy
-274.5061
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4619
Total magnetisation
2.9950
μB
Additional Information
Prototype ID
AB2C3D6_638_spg212
Decomposition
GaN AlN BN
Computed at
2024-10-14 10:39:39.349102
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: agm070903933).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070903933
data_agm070903933
_cell_length_a 8.66363
_cell_length_b 8.66363
_cell_length_c 8.66363
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 650.27990
_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
Al1 Al 0.62500 0.90212 0.34788 1.00000
Al2 Al 0.87500 0.09788 0.84788 1.00000
Al3 Al 0.37500 0.40212 0.15212 1.00000
Al4 Al 0.12500 0.59788 0.65212 1.00000
Al5 Al 0.34788 0.62500 0.90212 1.00000
Al6 Al 0.84788 0.87500 0.09788 1.00000
Al7 Al 0.15212 0.37500 0.40212 1.00000
Al8 Al 0.65212 0.12500 0.59788 1.00000
Al9 Al 0.90212 0.34788 0.62500 1.00000
Al10 Al 0.09788 0.84788 0.87500 1.00000
Al11 Al 0.40212 0.15212 0.37500 1.00000
Al12 Al 0.59788 0.65212 0.12500 1.00000
Ga1 Ga 0.76383 0.76383 0.76383 1.00000
Ga2 Ga 0.73617 0.23617 0.26383 1.00000
Ga3 Ga 0.23617 0.26383 0.73617 1.00000
Ga4 Ga 0.26383 0.73617 0.23617 1.00000
Ga5 Ga 0.01383 0.51383 0.98617 1.00000
Ga6 Ga 0.48617 0.48617 0.48617 1.00000
Ga7 Ga 0.51383 0.98617 0.01383 1.00000
Ga8 Ga 0.98617 0.01383 0.51383 1.00000
B1 B 0.62500 0.62500 0.62500 1.00000
B2 B 0.87500 0.37500 0.12500 1.00000
B3 B 0.37500 0.12500 0.87500 1.00000
B4 B 0.12500 0.87500 0.37500 1.00000
N1 N 0.99046 0.24441 0.45313 1.00000
N2 N 0.50954 0.75559 0.95313 1.00000
N3 N 0.00954 0.74441 0.04687 1.00000
N4 N 0.49046 0.25559 0.54687 1.00000
N5 N 0.45313 0.99046 0.24441 1.00000
N6 N 0.95313 0.50954 0.75559 1.00000
N7 N 0.04687 0.00954 0.74441 1.00000
N8 N 0.54687 0.49046 0.25559 1.00000
N9 N 0.24441 0.45313 0.99046 1.00000
N10 N 0.75559 0.95313 0.50954 1.00000
N11 N 0.74441 0.04687 0.00954 1.00000
N12 N 0.25559 0.54687 0.49046 1.00000
N13 N 0.49441 0.74046 0.29687 1.00000
N14 N 0.00559 0.25954 0.79687 1.00000
N15 N 0.99441 0.75954 0.70313 1.00000
N16 N 0.50559 0.24046 0.20313 1.00000
N17 N 0.24046 0.20313 0.50559 1.00000
N18 N 0.75954 0.70313 0.99441 1.00000
N19 N 0.25954 0.79687 0.00559 1.00000
N20 N 0.74046 0.29687 0.49441 1.00000
N21 N 0.70313 0.99441 0.75954 1.00000
N22 N 0.20313 0.50559 0.24046 1.00000
N23 N 0.29687 0.49441 0.74046 1.00000
N24 N 0.79687 0.00559 0.25954 1.00000
