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Cd7SiN6

Alexandria ALEX

Alex-ID: agm005249261 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd7SiN6
Alex-ID
agm005249261
Elements
3
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.20
ų
Cell a
5.9291
Å
Cell b
5.9291
Å
Cell c
13.5009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7SiN6
Cd
14.00 · 50.0%
Si
2.00 · 7.1%
N
12.00 · 42.9%

Energy & Stability

Energy above hull
0.4263
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-114.3672
eV
Raw total energy
-114.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
7.7443
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C7_29_spg63

Decomposition

Si3N4 Cd CdN

Computed at

2023-05-11 19:00:38.343545

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: agm005249261).

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 agm005249261
data_agm005249261
_cell_length_a     5.92907
_cell_length_b     5.92907
_cell_length_c     13.50090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.71344
_cell_volume       412.20498
_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 0.74781 0.74781 0.96587 1.00000
  Cd2 Cd 0.25219 0.25219 0.46587 1.00000
  Cd3 Cd 0.25219 0.25219 0.03413 1.00000
  Cd4 Cd 0.74781 0.74781 0.53413 1.00000
  Cd5 Cd 0.41818 0.98018 0.62113 1.00000
  Cd6 Cd 0.58182 0.01982 0.12113 1.00000
  Cd7 Cd 0.01982 0.58182 0.37887 1.00000
  Cd8 Cd 0.98018 0.41818 0.87887 1.00000
  Cd9 Cd 0.58182 0.01982 0.37887 1.00000
  Cd10 Cd 0.41818 0.98018 0.87887 1.00000
  Cd11 Cd 0.98018 0.41818 0.62113 1.00000
  Cd12 Cd 0.01982 0.58182 0.12113 1.00000
  Cd13 Cd 0.40726 0.40726 0.75000 1.00000
  Cd14 Cd 0.59274 0.59274 0.25000 1.00000
  Si1 Si 0.89215 0.89215 0.75000 1.00000
  Si2 Si 0.10785 0.10785 0.25000 1.00000
  N1 N 0.57276 0.85010 0.75000 1.00000
  N2 N 0.42724 0.14990 0.25000 1.00000
  N3 N 0.14990 0.42724 0.25000 1.00000
  N4 N 0.85010 0.57276 0.75000 1.00000
  N5 N 0.33124 0.66876 0.50000 1.00000
  N6 N 0.66876 0.33124 0.00000 1.00000
  N7 N 0.66876 0.33124 0.50000 1.00000
  N8 N 0.33124 0.66876 0.00000 1.00000
  N9 N 0.06923 0.06923 0.64291 1.00000
  N10 N 0.93077 0.93077 0.14291 1.00000
  N11 N 0.93077 0.93077 0.35709 1.00000
  N12 N 0.06923 0.06923 0.85709 1.00000
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