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Cd3Ga3N5

Alexandria ALEX

Alex-ID: agm005228375 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd3Ga3N5
Alex-ID
agm005228375
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.38
ų
Cell a
5.8559
Å
Cell b
7.0269
Å
Cell c
8.7084
Å
α angle
107.36
°
β angle
105.01
°
γ angle
100.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ga3N5
Cd
6.00 · 27.3%
Ga
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.3819
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-103.2573
eV
Raw total energy
-103.2573
eV

Electronic Structure

Indirect band gap
0.0179
eV
Direct band gap
0.1112
eV
DOS at Fermi level
4.2225
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C5_13_spg2

Decomposition

GaN Cd CdN

Computed at

2023-05-09 02:41:48.205950

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: agm005228375).

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 agm005228375
data_agm005228375
_cell_length_a     5.85593
_cell_length_b     7.02687
_cell_length_c     8.70837
_cell_angle_alpha  107.35896
_cell_angle_beta   105.01179
_cell_angle_gamma  100.28317
_cell_volume       317.37540
_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
  Cd1 Cd 0.71492 0.43682 0.60865 1.00000
  Cd2 Cd 0.28508 0.56318 0.39135 1.00000
  Cd3 Cd 0.65689 0.82493 0.96596 1.00000
  Cd4 Cd 0.34311 0.17507 0.03404 1.00000
  Cd5 Cd 0.73464 0.60897 0.24265 1.00000
  Cd6 Cd 0.26536 0.39103 0.75735 1.00000
  Ga1 Ga 0.89783 0.30363 0.97131 1.00000
  Ga2 Ga 0.10217 0.69637 0.02869 1.00000
  Ga3 Ga 0.70454 0.96038 0.59348 1.00000
  Ga4 Ga 0.29546 0.03962 0.40652 1.00000
  Ga5 Ga 0.12900 0.84718 0.68740 1.00000
  Ga6 Ga 0.87100 0.15282 0.31260 1.00000
  N1 N 0.00285 0.11577 0.79835 1.00000
  N2 N 0.99715 0.88423 0.20165 1.00000
  N3 N 0.79824 0.70145 0.52323 1.00000
  N4 N 0.20176 0.29855 0.47677 1.00000
  N5 N 0.74857 0.49701 0.88118 1.00000
  N6 N 0.25143 0.50299 0.11882 1.00000
  N7 N 0.35480 0.89960 0.57200 1.00000
  N8 N 0.64520 0.10040 0.42800 1.00000
  N9 N 0.25859 0.75710 0.87260 1.00000
  N10 N 0.74141 0.24290 0.12740 1.00000
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