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Mg3Ga3N5

Alexandria ALEX

Alex-ID: agm005229984 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg3Ga3N5
Alex-ID
agm005229984
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.86
ų
Cell a
5.6812
Å
Cell b
6.7321
Å
Cell c
8.2718
Å
α angle
108.49
°
β angle
104.43
°
γ angle
94.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ga3N5
Mg
6.00 · 27.3%
Ga
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-120.8279
eV
Raw total energy
-120.8279
eV

Electronic Structure

Indirect band gap
1.2141
eV
Direct band gap
1.2141
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_34_spg2

Decomposition

Mg3N2 GaN

Computed at

2023-05-09 02:45:18.010981

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: agm005229984).

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 agm005229984
data_agm005229984
_cell_length_a     5.68124
_cell_length_b     6.73208
_cell_length_c     8.27184
_cell_angle_alpha  108.49356
_cell_angle_beta   104.43331
_cell_angle_gamma  94.90426
_cell_volume       285.86080
_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
  Mg1 Mg 0.85447 0.42215 0.61165 1.00000
  Mg2 Mg 0.14553 0.57785 0.38835 1.00000
  Mg3 Mg 0.72042 0.88483 0.94896 1.00000
  Mg4 Mg 0.27958 0.11517 0.05104 1.00000
  Mg5 Mg 0.58845 0.51613 0.24667 1.00000
  Mg6 Mg 0.41155 0.48387 0.75333 1.00000
  Ga1 Ga 0.87009 0.31170 0.96877 1.00000
  Ga2 Ga 0.12991 0.68830 0.03123 1.00000
  Ga3 Ga 0.69281 0.92248 0.57857 1.00000
  Ga4 Ga 0.30719 0.07752 0.42143 1.00000
  Ga5 Ga 0.14148 0.85512 0.70279 1.00000
  Ga6 Ga 0.85852 0.14488 0.29721 1.00000
  N1 N 0.93055 0.03889 0.82097 1.00000
  N2 N 0.06945 0.96111 0.17903 1.00000
  N3 N 0.83547 0.66436 0.49485 1.00000
  N4 N 0.16453 0.33564 0.50515 1.00000
  N5 N 0.78831 0.52838 0.86127 1.00000
  N6 N 0.21169 0.47162 0.13873 1.00000
  N7 N 0.34362 0.88440 0.55702 1.00000
  N8 N 0.65638 0.11560 0.44298 1.00000
  N9 N 0.33220 0.77068 0.89493 1.00000
  N10 N 0.66780 0.22932 0.10507 1.00000
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