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CsAg(AsO3)2

Alexandria ALEX

Alex-ID: agm017805518 · Space group: C2/c (#15)

Basic Information

Formula
CsAg(AsO3)2
Alex-ID
agm017805518
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
417.20
ų
Cell a
9.2732
Å
Cell b
9.2732
Å
Cell c
4.9480
Å
α angle
85.30
°
β angle
85.30
°
γ angle
98.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg(AsO3)2
Cs
2.00 · 10.0%
Ag
2.00 · 10.0%
As
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.5933
eV/atom
Corrected total energy
-117.3782
eV
Raw total energy
-108.9508
eV

Electronic Structure

Indirect band gap
1.7731
eV
Direct band gap
1.8320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_564_spg15

Decomposition

Ag3AsO4 CsAsO3 CsAs3O8

Computed at

2024-09-23 01:14:13.582951

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: agm017805518).

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 agm017805518
data_agm017805518
_cell_length_a     9.27322
_cell_length_b     9.27322
_cell_length_c     4.94795
_cell_angle_alpha  85.30169
_cell_angle_beta   85.30169
_cell_angle_gamma  98.74527
_cell_volume       417.20052
_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 0.79160 0.20840 0.25000 1.00000
  Cs2 Cs 0.20840 0.79160 0.75000 1.00000
  Ag1 Ag 0.43538 0.56462 0.25000 1.00000
  Ag2 Ag 0.56462 0.43538 0.75000 1.00000
  As1 As 0.16726 0.31488 0.61979 1.00000
  As2 As 0.68512 0.83274 0.88021 1.00000
  As3 As 0.83274 0.68512 0.38021 1.00000
  As4 As 0.31488 0.16726 0.11979 1.00000
  O1 O 0.31040 0.99258 0.22516 1.00000
  O2 O 0.00742 0.68960 0.27484 1.00000
  O3 O 0.68960 0.00742 0.77484 1.00000
  O4 O 0.99258 0.31040 0.72516 1.00000
  O5 O 0.16935 0.24806 0.28707 1.00000
  O6 O 0.75194 0.83065 0.21293 1.00000
  O7 O 0.83065 0.75194 0.71293 1.00000
  O8 O 0.24806 0.16935 0.78707 1.00000
  O9 O 0.47289 0.28836 0.11459 1.00000
  O10 O 0.71164 0.52711 0.38541 1.00000
  O11 O 0.52711 0.71164 0.88541 1.00000
  O12 O 0.28836 0.47289 0.61459 1.00000
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