Navigation

HEAS Data Platform · Materials Science Database

Ba4GaN2

Alexandria ALEX

Alex-ID: agm096684635 · Space group: P1 (#1)

Basic Information

Formula
Ba4GaN2
Alex-ID
agm096684635
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.33
ų
Cell a
4.0005
Å
Cell b
5.8566
Å
Cell c
11.3638
Å
α angle
80.73
°
β angle
81.02
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4GaN2
Ba
4.00 · 57.1%
Ga
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.4004
eV/atom
Corrected total energy
-29.4281
eV
Raw total energy
-29.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1843_spg2

Decomposition

Ba3GaN3 Ba6Ga5N Ba2N

Computed at

2025-04-11 10:43:11

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: agm096684635).

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 agm096684635
data_agm096684635
_cell_length_a     4.00046
_cell_length_b     5.85662
_cell_length_c     11.36384
_cell_angle_alpha  80.72928
_cell_angle_beta   81.02120
_cell_angle_gamma  90.82944
_cell_volume       259.33313
_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 0.71533 0.58476 0.18914 1.00000
  Ba2 Ba 0.79514 0.87814 0.86998 1.00000
  Ba3 Ba 0.08193 0.01374 0.39098 1.00000
  Ba4 Ba 0.45029 0.47790 0.54806 1.00000
  Ga1 Ga 0.22192 0.12596 0.08607 1.00000
  N1 N 0.23154 0.85557 0.02019 1.00000
  N2 N 0.00386 0.56393 0.39558 1.00000
Get direct link