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NaAg(CN)2

Alexandria ALEX

Alex-ID: agm005253687 · Space group: C2/c (#15)

Basic Information

Formula
NaAg(CN)2
Alex-ID
agm005253687
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.59
ų
Cell a
3.7920
Å
Cell b
3.7920
Å
Cell c
18.2298
Å
α angle
84.43
°
β angle
84.43
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg(CN)2
Na
2.00 · 16.7%
Ag
2.00 · 16.7%
C
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-78.0175
eV
Raw total energy
-78.0175
eV

Electronic Structure

Indirect band gap
2.8603
eV
Direct band gap
2.9805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_190_spg15

Decomposition

NaN4 Na2CN2 C Ag

Computed at

2023-04-21 13:36:11.880429

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: agm005253687).

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 agm005253687
data_agm005253687
_cell_length_a     3.79196
_cell_length_b     3.79196
_cell_length_c     18.22977
_cell_angle_alpha  84.43004
_cell_angle_beta   84.43004
_cell_angle_gamma  60.00531
_cell_volume       225.58860
_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
  Na1 Na 0.86051 0.13949 0.75000 1.00000
  Na2 Na 0.13949 0.86051 0.25000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  C1 C 0.53839 0.88483 0.61199 1.00000
  C2 C 0.11517 0.46161 0.88801 1.00000
  C3 C 0.46161 0.11517 0.38801 1.00000
  C4 C 0.88483 0.53839 0.11199 1.00000
  N1 N 0.55636 0.82268 0.67623 1.00000
  N2 N 0.44364 0.17732 0.32377 1.00000
  N3 N 0.82268 0.55636 0.17623 1.00000
  N4 N 0.17732 0.44364 0.82377 1.00000
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