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CsAg(CO3)2

Alexandria ALEX

Alex-ID: agm004944962 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsAg(CO3)2
Alex-ID
agm004944962
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.33
ų
Cell a
7.7213
Å
Cell b
7.7213
Å
Cell c
6.5313
Å
α angle
103.87
°
β angle
103.87
°
γ angle
94.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg(CO3)2
Cs
2.00 · 10.0%
Ag
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.5482
eV/atom
Corrected total energy
-134.7731
eV
Raw total energy
-126.3456
eV

Electronic Structure

Indirect band gap
0.5574
eV
Direct band gap
0.6019
eV
DOS at Fermi level
-0.6508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_677_spg15

Decomposition

AgCO3 Cs2Ag(CO3)2 CsO12 CO2

Computed at

2023-01-10 13:42:17.231346

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: agm004944962).

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 agm004944962
data_agm004944962
_cell_length_a     7.72132
_cell_length_b     7.72132
_cell_length_c     6.53130
_cell_angle_alpha  103.87480
_cell_angle_beta   103.87480
_cell_angle_gamma  94.32328
_cell_volume       363.33077
_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 0.15015 0.84985 0.25000 1.00000
  Cs2 Cs 0.84985 0.15015 0.75000 1.00000
  Ag1 Ag 0.58052 0.41948 0.25000 1.00000
  Ag2 Ag 0.41948 0.58052 0.75000 1.00000
  C1 C 0.34071 0.23778 0.81174 1.00000
  C2 C 0.76222 0.65929 0.68826 1.00000
  C3 C 0.65929 0.76222 0.18826 1.00000
  C4 C 0.23778 0.34071 0.31174 1.00000
  O1 O 0.07956 0.26169 0.24614 1.00000
  O2 O 0.73831 0.92044 0.25386 1.00000
  O3 O 0.92044 0.73831 0.75386 1.00000
  O4 O 0.26169 0.07956 0.74614 1.00000
  O5 O 0.36963 0.24726 0.27490 1.00000
  O6 O 0.75274 0.63037 0.22510 1.00000
  O7 O 0.63037 0.75274 0.72510 1.00000
  O8 O 0.24726 0.36963 0.77490 1.00000
  O9 O 0.28069 0.51448 0.40993 1.00000
  O10 O 0.48552 0.71931 0.09007 1.00000
  O11 O 0.71931 0.48552 0.59007 1.00000
  O12 O 0.51448 0.28069 0.90993 1.00000
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