Navigation

HEAS Data Platform · Materials Science Database

Cs8Ag3O

Alexandria ALEX

Alex-ID: agm005995671 · Space group: C222 (#21)

Basic Information

Formula
Cs8Ag3O
Alex-ID
agm005995671
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
807.36
ų
Cell a
8.9678
Å
Cell b
8.9678
Å
Cell c
10.5636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Ag3O
Cs
8.00 · 66.7%
Ag
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-23.4756
eV
Raw total energy
-22.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
8.1490
Total magnetisation
0.7450
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

Cs7O Cs Ag

Computed at

2023-09-12 06:53:28

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: agm005995671).

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 agm005995671
data_agm005995671
_cell_length_a     8.96785
_cell_length_b     8.96785
_cell_length_c     10.56356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.13190
_cell_volume       807.35941
_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 0.70251 0.29749 0.50000 1.00000
  Cs2 Cs 0.76765 0.23235 0.00000 1.00000
  Cs3 Cs 0.70152 0.69886 0.70023 1.00000
  Cs4 Cs 0.69886 0.70152 0.29977 1.00000
  Cs5 Cs 0.30114 0.29848 0.29977 1.00000
  Cs6 Cs 0.29848 0.30114 0.70023 1.00000
  Cs7 Cs 0.23235 0.76765 0.00000 1.00000
  Cs8 Cs 0.29749 0.70251 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.25445 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.74555 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
Get direct link