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CoAg(N3O4)2

Alexandria ALEX

Alex-ID: agm005247716 · Space group: P4/nnc (#126)

Alexandria Database API

Basic Information

Formula
CoAg(N3O4)2
Alex-ID
agm005247716
Elements
4
Sites
32
Space group
P4/nnc (#126)
Crystal system
tetragonal
Volume
436.44
ų
Cell a
7.7279
Å
Cell b
7.7279
Å
Cell c
7.3081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg(N3O4)2
Co
2.00 · 6.3%
Ag
2.00 · 6.3%
N
12.00 · 37.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.5310
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-201.4545
eV
Raw total energy
-186.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.1547
Total magnetisation
1.1953
μB

Additional Information

Prototype ID

ABC6D8_15_spg126

Decomposition

CoAg(NO3)3 N2O Co3O4 Ag

Computed at

2024-10-14 19:20:51

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: agm005247716).

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 agm005247716
data_agm005247716
_cell_length_a     7.72792
_cell_length_b     7.72792
_cell_length_c     7.30806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.44240
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  N1 N 0.69587 0.69587 0.50000 1.00000
  N2 N 0.30413 0.30413 0.50000 1.00000
  N3 N 0.19587 0.19587 0.00000 1.00000
  N4 N 0.80413 0.80413 0.00000 1.00000
  N5 N 0.69587 0.30413 0.50000 1.00000
  N6 N 0.30413 0.69587 0.50000 1.00000
  N7 N 0.19587 0.80413 0.00000 1.00000
  N8 N 0.80413 0.19587 0.00000 1.00000
  N9 N 0.50000 0.50000 0.72821 1.00000
  N10 N 0.00000 0.00000 0.77179 1.00000
  N11 N 0.50000 0.50000 0.27179 1.00000
  N12 N 0.00000 0.00000 0.22821 1.00000
  O1 O 0.66493 0.82670 0.58788 1.00000
  O2 O 0.33507 0.17330 0.58788 1.00000
  O3 O 0.16493 0.32670 0.91212 1.00000
  O4 O 0.83507 0.67330 0.91212 1.00000
  O5 O 0.66493 0.17330 0.41212 1.00000
  O6 O 0.33507 0.82670 0.41212 1.00000
  O7 O 0.16493 0.67330 0.08788 1.00000
  O8 O 0.83507 0.32670 0.08788 1.00000
  O9 O 0.82670 0.33507 0.58788 1.00000
  O10 O 0.17330 0.66493 0.58788 1.00000
  O11 O 0.32670 0.83507 0.91212 1.00000
  O12 O 0.67330 0.16493 0.91212 1.00000
  O13 O 0.17330 0.33507 0.41212 1.00000
  O14 O 0.82670 0.66493 0.41212 1.00000
  O15 O 0.67330 0.83507 0.08788 1.00000
  O16 O 0.32670 0.16493 0.08788 1.00000
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