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Ga2(CN2)3

Alexandria ALEX

Alex-ID: agm005508620 · Space group: C2/m (#12)

Basic Information

Formula
Ga2(CN2)3
Alex-ID
agm005508620
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.69
ų
Cell a
10.4543
Å
Cell b
3.0676
Å
Cell c
5.0386
Å
α angle
90.00
°
β angle
105.77
°
γ angle
81.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(CN2)3
Ga
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-82.4103
eV
Raw total energy
-82.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7767
eV
DOS at Fermi level
1.8871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_160_spg12

Decomposition

N2 C GaN

Computed at

2023-03-16 08:03:18.873139

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: agm005508620).

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 agm005508620
data_agm005508620
_cell_length_a     10.45429
_cell_length_b     3.06761
_cell_length_c     5.03864
_cell_angle_alpha  90.00000
_cell_angle_beta   105.76965
_cell_angle_gamma  81.56337
_cell_volume       153.68814
_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
  Ga1 Ga 0.28943 0.85529 0.76384 1.00000
  Ga2 Ga 0.71057 0.14471 0.23616 1.00000
  C1 C 0.66263 0.66869 0.71545 1.00000
  C2 C 0.33737 0.33131 0.28455 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.33380 0.33310 0.52633 1.00000
  N2 N 0.66620 0.66690 0.47367 1.00000
  N3 N 0.34577 0.32711 0.04480 1.00000
  N4 N 0.65423 0.67289 0.95520 1.00000
  N5 N 0.89736 0.05132 0.30898 1.00000
  N6 N 0.10264 0.94868 0.69102 1.00000
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