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AgN2ClO4

Alexandria ALEX

Alex-ID: agm005260138 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
AgN2ClO4
Alex-ID
agm005260138
Elements
4
Sites
32
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
625.79
ų
Cell a
7.5420
Å
Cell b
8.0571
Å
Cell c
10.4241
Å
α angle
90.00
°
β angle
98.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgN2ClO4
Ag
4.00 · 12.5%
N
8.00 · 25.0%
Cl
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.9915
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-152.9976
eV
Raw total energy
-141.7609
eV

Electronic Structure

Indirect band gap
0.2229
eV
Direct band gap
0.2229
eV
DOS at Fermi level
1.8219
Total magnetisation
12.0100
μB

Additional Information

Prototype ID

ABC2D4_1508_spg58

Decomposition

AgCl NO2

Computed at

2024-10-15 04:28:42

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: agm005260138).

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 agm005260138
data_agm005260138
_cell_length_a     7.54196
_cell_length_b     8.05713
_cell_length_c     10.42412
_cell_angle_alpha  90.00000
_cell_angle_beta   98.91139
_cell_angle_gamma  90.00000
_cell_volume       625.79150
_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 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  N1 N 0.05155 0.00000 0.80326 1.00000
  N2 N 0.94845 0.00000 0.19674 1.00000
  N3 N 0.62420 0.50000 0.81725 1.00000
  N4 N 0.37580 0.50000 0.18275 1.00000
  N5 N 0.22733 0.00000 0.54833 1.00000
  N6 N 0.77267 0.00000 0.45167 1.00000
  N7 N 0.58894 0.50000 0.70966 1.00000
  N8 N 0.41106 0.50000 0.29034 1.00000
  Cl1 Cl 0.55459 0.00000 0.81563 1.00000
  Cl2 Cl 0.44541 0.00000 0.18437 1.00000
  Cl3 Cl 0.06767 0.50000 0.70588 1.00000
  Cl4 Cl 0.93233 0.50000 0.29412 1.00000
  O1 O 0.44759 0.14869 0.81035 1.00000
  O2 O 0.44759 0.85131 0.81035 1.00000
  O3 O 0.55241 0.85131 0.18965 1.00000
  O4 O 0.55241 0.14869 0.18965 1.00000
  O5 O 0.65970 0.00000 0.70324 1.00000
  O6 O 0.34030 0.00000 0.29676 1.00000
  O7 O 0.68978 0.00000 0.93497 1.00000
  O8 O 0.31022 0.00000 0.06503 1.00000
  O9 O 0.16014 0.50000 0.84702 1.00000
  O10 O 0.83986 0.50000 0.15298 1.00000
  O11 O 0.95881 0.35155 0.68346 1.00000
  O12 O 0.95881 0.64845 0.68346 1.00000
  O13 O 0.04119 0.64845 0.31654 1.00000
  O14 O 0.04119 0.35155 0.31654 1.00000
  O15 O 0.21135 0.50000 0.62783 1.00000
  O16 O 0.78865 0.50000 0.37217 1.00000
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