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Ag6Cl4O

Alexandria ALEX

Alex-ID: agm006106572 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Ag6Cl4O
Alex-ID
agm006106572
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
564.38
ų
Cell a
8.1008
Å
Cell b
7.1635
Å
Cell c
12.4719
Å
α angle
80.65
°
β angle
71.05
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Cl4O
Ag
12.00 · 54.5%
Cl
8.00 · 36.4%
O
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.5373
eV/atom
Corrected total energy
-65.9826
eV
Raw total energy
-64.5780
eV

Electronic Structure

Indirect band gap
0.9040
eV
Direct band gap
0.9040
eV
DOS at Fermi level
-0.0866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_440_spg9

Decomposition

Ag2O AgCl

Computed at

2023-10-18 01:02:20

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: agm006106572).

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 agm006106572
data_agm006106572
_cell_length_a     8.10084
_cell_length_b     7.16353
_cell_length_c     12.47187
_cell_angle_alpha  80.65044
_cell_angle_beta   71.04874
_cell_angle_gamma  55.56828
_cell_volume       564.38469
_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 0.54375 0.52303 0.13300 1.00000
  Ag2 Ag 0.80022 0.02303 0.63300 1.00000
  Ag3 Ag 0.50097 0.72248 0.34648 1.00000
  Ag4 Ag 0.43007 0.22248 0.84648 1.00000
  Ag5 Ag 0.49602 0.04675 0.52966 1.00000
  Ag6 Ag 0.92757 0.54675 0.02966 1.00000
  Ag7 Ag 0.98651 0.10907 0.02685 1.00000
  Ag8 Ag 0.87757 0.60907 0.52685 1.00000
  Ag9 Ag 0.87601 0.26304 0.26330 1.00000
  Ag10 Ag 0.59766 0.76304 0.76330 1.00000
  Ag11 Ag 0.18288 0.09850 0.74885 1.00000
  Ag12 Ag 0.96977 0.59850 0.24885 1.00000
  Cl1 Cl 0.19863 0.98986 0.57278 1.00000
  Cl2 Cl 0.23873 0.48986 0.07278 1.00000
  Cl3 Cl 0.63963 0.28749 0.47794 1.00000
  Cl4 Cl 0.59493 0.78750 0.97794 1.00000
  Cl5 Cl 0.01833 0.59306 0.67185 1.00000
  Cl6 Cl 0.71676 0.09306 0.17185 1.00000
  Cl7 Cl 0.67314 0.33911 0.78434 1.00000
  Cl8 Cl 0.20341 0.83911 0.28434 1.00000
  O1 O 0.73039 0.71381 0.39916 1.00000
  O2 O 0.15664 0.21381 0.89916 1.00000
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