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La12Ga5N2

Alexandria ALEX

Alex-ID: agm003370657 · Space group: C2/m (#12)

Basic Information

Formula
La12Ga5N2
Alex-ID
agm003370657
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
597.89
ų
Cell a
7.5484
Å
Cell b
9.3522
Å
Cell c
9.5988
Å
α angle
104.01
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ga5N2
La
12.00 · 63.2%
Ga
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
-0.4982
eV/atom
Corrected total energy
-99.6460
eV
Raw total energy
-99.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7562
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

La2Ga La3GaN

Computed at

2022-03-11 23:59:09.036892

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: agm003370657).

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 agm003370657
data_agm003370657
_cell_length_a     7.54836
_cell_length_b     9.35221
_cell_length_c     9.59885
_cell_angle_alpha  104.00951
_cell_angle_beta   90.00000
_cell_angle_gamma  113.80094
_cell_volume       597.89473
_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 0.98985 0.97970 0.17310 1.00000
  La2 La 0.09255 0.69050 0.91748 1.00000
  La3 La 0.59795 0.69050 0.91748 1.00000
  La4 La 0.07890 0.69256 0.42884 1.00000
  La5 La 0.61366 0.69256 0.42884 1.00000
  La6 La 0.50096 0.00193 0.81188 1.00000
  La7 La 0.49904 0.99807 0.18812 1.00000
  La8 La 0.92110 0.30744 0.57116 1.00000
  La9 La 0.38634 0.30744 0.57116 1.00000
  La10 La 0.90745 0.30950 0.08252 1.00000
  La11 La 0.40205 0.30950 0.08252 1.00000
  La12 La 0.01015 0.02030 0.82690 1.00000
  Ga1 Ga 0.31483 0.62965 0.64922 1.00000
  Ga2 Ga 0.31668 0.63337 0.17025 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.68332 0.36663 0.82975 1.00000
  Ga5 Ga 0.68517 0.37035 0.35078 1.00000
  N1 N 0.74331 0.00000 0.00000 1.00000
  N2 N 0.25669 1.00000 1.00000 1.00000
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