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Ba3GaN

Alexandria ALEX

Alex-ID: agm005809677 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ba3GaN
Alex-ID
agm005809677
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
364.17
ų
Cell a
5.8345
Å
Cell b
6.2592
Å
Cell c
11.2709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3GaN
Ba
6.00 · 60.0%
Ga
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.3390
eV/atom
Corrected total energy
-36.8906
eV
Raw total energy
-36.8906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_649_spg63

Decomposition

Ba3N Ba6Ga5N Ba2N

Computed at

2023-07-05 01:48:06.383719

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: agm005809677).

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 agm005809677
data_agm005809677
_cell_length_a     5.83453
_cell_length_b     6.25917
_cell_length_c     11.27092
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  117.78007
_cell_volume       364.16609
_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 0.65201 0.30401 0.92060 1.00000
  Ba2 Ba 0.34799 0.69599 0.07940 1.00000
  Ba3 Ba 0.65201 0.30402 0.57940 1.00000
  Ba4 Ba 0.34799 0.69598 0.42060 1.00000
  Ba5 Ba 0.00695 0.01390 0.25000 1.00000
  Ba6 Ba 0.99305 0.98610 0.75000 1.00000
  Ga1 Ga 0.68157 0.36314 0.25000 1.00000
  Ga2 Ga 0.31843 0.63686 0.75000 1.00000
  N1 N 0.50517 0.01034 0.25000 1.00000
  N2 N 0.49483 0.98966 0.75000 1.00000
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