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La6Ga2N

Alexandria ALEX

Alex-ID: agm097960331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La6Ga2N
Alex-ID
agm097960331
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.69
ų
Cell a
5.0541
Å
Cell b
5.0541
Å
Cell c
9.8923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ga2N
La
6.00 · 66.7%
Ga
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.6076
eV/atom
Corrected total energy
-49.0443
eV
Raw total energy
-49.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

La2Ga La3GaN La

Computed at

2025-04-07 03:20:13

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: agm097960331).

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 agm097960331
data_agm097960331
_cell_length_a     5.05412
_cell_length_b     5.05412
_cell_length_c     9.89233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.69134
_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
  La1 La 0.50000 0.50000 0.75096 1.00000
  La2 La 0.50000 0.50000 0.24904 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  La5 La 0.50000 0.00000 0.00000 1.00000
  La6 La 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.74861 1.00000
  Ga2 Ga 0.00000 0.00000 0.25139 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
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