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Rb2AgCO4

Alexandria ALEX

Alex-ID: agm004768043 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2AgCO4
Alex-ID
agm004768043
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
315.31
ų
Cell a
5.4012
Å
Cell b
6.1812
Å
Cell c
10.8412
Å
α angle
83.75
°
β angle
75.58
°
γ angle
64.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgCO4
Rb
4.00 · 25.0%
Ag
2.00 · 12.5%
C
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-1.3529
eV/atom
Corrected total energy
-89.3322
eV
Raw total energy
-83.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.9949
Total magnetisation
1.1664
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

AgO Rb2CO3

Computed at

2022-07-13 12:08:13.799704

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: agm004768043).

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 agm004768043
data_agm004768043
_cell_length_a     5.40123
_cell_length_b     6.18125
_cell_length_c     10.84123
_cell_angle_alpha  83.75182
_cell_angle_beta   75.57540
_cell_angle_gamma  64.09349
_cell_volume       315.31268
_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
  Rb1 Rb 0.17770 0.00000 0.64459 1.00000
  Rb2 Rb 0.82230 1.00000 0.35541 1.00000
  Rb3 Rb 0.57230 0.50000 0.85541 1.00000
  Rb4 Rb 0.92770 0.50000 0.14459 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  C1 C 0.25000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  O1 O 0.38241 0.85309 0.07611 1.00000
  O2 O 0.31161 0.14691 0.92389 1.00000
  O3 O 0.76450 0.85309 0.92389 1.00000
  O4 O 0.54148 0.14691 0.07611 1.00000
  O5 O 0.36759 0.64691 0.42389 1.00000
  O6 O 0.43839 0.35309 0.57611 1.00000
  O7 O 0.98550 0.64691 0.57611 1.00000
  O8 O 0.20852 0.35309 0.42389 1.00000
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