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AgC4N3

Alexandria ALEX

Alex-ID: agm005284940 · Space group: Ima2 (#46)

Basic Information

Formula
AgC4N3
Alex-ID
agm005284940
Elements
3
Sites
16
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
288.37
ų
Cell a
7.7184
Å
Cell b
7.7184
Å
Cell c
7.7184
Å
α angle
133.26
°
β angle
116.68
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgC4N3
Ag
2.00 · 12.5%
C
8.00 · 50.0%
N
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3432
eV/atom
Formation energy
0.3432
eV/atom
Corrected total energy
-121.7177
eV
Raw total energy
-121.7177
eV

Electronic Structure

Indirect band gap
3.4031
eV
Direct band gap
3.4031
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_267_spg46

Decomposition

Ag C N2

Computed at

2023-05-07 02:04:36.302588

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: agm005284940).

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 agm005284940
data_agm005284940
_cell_length_a     7.71837
_cell_length_b     7.71837
_cell_length_c     7.71837
_cell_angle_alpha  133.26386
_cell_angle_beta   116.68061
_cell_angle_gamma  82.27748
_cell_volume       288.36801
_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
  Ag1 Ag 0.87739 0.15704 0.77965 1.00000
  Ag2 Ag 0.12261 0.90227 0.27965 1.00000
  C1 C 0.45939 0.16358 0.90420 1.00000
  C2 C 0.24062 0.44481 0.40420 1.00000
  C3 C 0.28945 0.62828 0.83883 1.00000
  C4 C 0.71055 0.54939 0.33883 1.00000
  C5 C 0.75938 0.16358 0.20419 1.00000
  C6 C 0.54061 0.44481 0.70419 1.00000
  C7 C 0.35902 0.51054 0.65153 1.00000
  C8 C 0.64098 0.29251 0.15153 1.00000
  N1 N 0.14079 0.39021 0.19767 1.00000
  N2 N 0.77054 0.76305 0.49252 1.00000
  N3 N 0.22946 0.72198 0.99252 1.00000
  N4 N 0.85921 0.05688 0.24942 1.00000
  N5 N 0.30746 0.05688 0.69767 1.00000
  N6 N 0.69254 0.39021 0.74942 1.00000
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