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CsAu2(CO3)2

Alexandria ALEX

Alex-ID: agm011531002 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsAu2(CO3)2
Alex-ID
agm011531002
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.57
ų
Cell a
5.5615
Å
Cell b
6.7911
Å
Cell c
6.8125
Å
α angle
120.08
°
β angle
72.50
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAu2(CO3)2
Cs
1.00 · 9.1%
Au
2.00 · 18.2%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-1.3472
eV/atom
Corrected total energy
-70.4270
eV
Raw total energy
-66.2132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_21_spg2

Decomposition

CsAu(CO3)2 Au

Computed at

2024-05-03 17:47:09.286840

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: agm011531002).

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 agm011531002
data_agm011531002
_cell_length_a     5.56146
_cell_length_b     6.79111
_cell_length_c     6.81246
_cell_angle_alpha  120.08158
_cell_angle_beta   72.50384
_cell_angle_gamma  110.93894
_cell_volume       205.57470
_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 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.91772 0.39176 0.14662 1.00000
  Au2 Au 0.08228 0.60824 0.85338 1.00000
  C1 C 0.69687 0.70082 0.77546 1.00000
  C2 C 0.30313 0.29918 0.22454 1.00000
  O1 O 0.90878 0.80957 0.69767 1.00000
  O2 O 0.30650 0.43924 0.14202 1.00000
  O3 O 0.47676 0.72770 0.77575 1.00000
  O4 O 0.69350 0.56076 0.85798 1.00000
  O5 O 0.52324 0.27230 0.22425 1.00000
  O6 O 0.09122 0.19043 0.30233 1.00000
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