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Cs7Ag3O2

Alexandria ALEX

Alex-ID: agm005598516 · Space group: P2/m (#10)

Basic Information

Formula
Cs7Ag3O2
Alex-ID
agm005598516
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
515.23
ų
Cell a
5.9399
Å
Cell b
6.0698
Å
Cell c
14.7056
Å
α angle
103.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7Ag3O2
Cs
7.00 · 58.3%
Ag
3.00 · 25.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.5676
eV/atom
Corrected total energy
-31.2767
eV
Raw total energy
-29.8721
eV

Electronic Structure

Indirect band gap
0.2199
eV
Direct band gap
0.3821
eV
DOS at Fermi level
1.4297
Total magnetisation
0.0252
μB

Additional Information

Prototype ID

A2B3C7_120_spg65

Decomposition

Cs7O Cs3O Ag

Computed at

2023-06-13 14:11:37.216766

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: agm005598516).

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 agm005598516
data_agm005598516
_cell_length_a     5.93992
_cell_length_b     6.06976
_cell_length_c     14.70560
_cell_angle_alpha  103.64635
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.22702
_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
  Cs1 Cs 0.00000 0.38068 0.79405 1.00000
  Cs2 Cs 0.00000 0.78453 0.60006 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.61932 0.20595 1.00000
  Cs5 Cs 0.50000 0.13370 0.21308 1.00000
  Cs6 Cs 0.50000 0.86630 0.78692 1.00000
  Cs7 Cs 0.00000 0.21547 0.39994 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.78854 0.42098 1.00000
  Ag3 Ag 0.50000 0.21146 0.57902 1.00000
  O1 O 0.00000 0.88349 0.78969 1.00000
  O2 O 0.00000 0.11651 0.21031 1.00000
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