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As(CN)3

Alexandria ALEX

Alex-ID: agm005248357 · Space group: C2 (#5)

Basic Information

Formula
As(CN)3
Alex-ID
agm005248357
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
405.07
ų
Cell a
7.7236
Å
Cell b
7.7236
Å
Cell c
7.0546
Å
α angle
82.95
°
β angle
82.95
°
γ angle
77.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(CN)3
As
2.00 · 14.3%
C
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6230
eV/atom
Formation energy
0.5721
eV/atom
Corrected total energy
-104.3471
eV
Raw total energy
-104.3471
eV

Electronic Structure

Indirect band gap
4.0596
eV
Direct band gap
4.0719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_261_spg5

Decomposition

N2 C AsN

Computed at

2023-05-06 16:06:32.152569

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: agm005248357).

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 agm005248357
data_agm005248357
_cell_length_a     7.72356
_cell_length_b     7.72356
_cell_length_c     7.05458
_cell_angle_alpha  82.94977
_cell_angle_beta   82.94977
_cell_angle_gamma  77.06573
_cell_volume       405.07212
_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
  As1 As 0.48334 0.03207 0.01089 1.00000
  As2 As 0.96793 0.51666 0.98911 1.00000
  C1 C 0.86185 0.70641 0.15546 1.00000
  C2 C 0.34306 0.87371 0.15681 1.00000
  C3 C 0.12629 0.65694 0.84319 1.00000
  C4 C 0.29359 0.13815 0.84454 1.00000
  C5 C 0.14885 0.39896 0.16206 1.00000
  C6 C 0.60104 0.85115 0.83794 1.00000
  N1 N 0.22001 0.73923 0.74777 1.00000
  N2 N 0.17687 0.23130 0.76675 1.00000
  N3 N 0.26077 0.77999 0.25223 1.00000
  N4 N 0.25939 0.29969 0.24342 1.00000
  N5 N 0.76870 0.82313 0.23325 1.00000
  N6 N 0.70031 0.74061 0.75658 1.00000
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