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Cs2Ca2(CO3)3

Alexandria ALEX

Alex-ID: agm008596059 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Cs2Ca2(CO3)3
Alex-ID
agm008596059
Elements
4
Sites
32
Space group
R3 (#146)
Crystal system
trigonal
Volume
494.39
ų
Cell a
8.5380
Å
Cell b
8.5380
Å
Cell c
8.5380
Å
α angle
108.57
°
β angle
108.57
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca2(CO3)3
Cs
4.00 · 12.5%
Ca
4.00 · 12.5%
C
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.4618
eV/atom
Corrected total energy
-234.8017
eV
Raw total energy
-222.1605
eV

Electronic Structure

Indirect band gap
4.7856
eV
Direct band gap
4.7856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D9_6_spg199

Decomposition

Cs2Ca(CO3)2 CaCO3

Computed at

2025-01-02 06:26:18

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: agm008596059).

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 agm008596059
data_agm008596059
_cell_length_a     8.53800
_cell_length_b     8.53800
_cell_length_c     8.53800
_cell_angle_alpha  108.57460
_cell_angle_beta   108.57460
_cell_angle_gamma  108.57460
_cell_volume       494.38852
_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 0.89020 0.89020 0.89020 1.00000
  Cs2 Cs 0.56120 0.08966 0.70657 1.00000
  Cs3 Cs 0.08966 0.70657 0.56120 1.00000
  Cs4 Cs 0.70657 0.56120 0.08966 1.00000
  Ca1 Ca 0.43978 0.43978 0.43978 1.00000
  Ca2 Ca 0.51831 0.02333 0.17593 1.00000
  Ca3 Ca 0.02333 0.17593 0.51831 1.00000
  Ca4 Ca 0.17593 0.51831 0.02333 1.00000
  C1 C 0.27333 0.19333 0.94625 1.00000
  C2 C 0.19333 0.94625 0.27333 1.00000
  C3 C 0.94625 0.27333 0.19333 1.00000
  C4 C 0.61025 0.78845 0.40006 1.00000
  C5 C 0.78845 0.40006 0.61025 1.00000
  C6 C 0.40006 0.61025 0.78845 1.00000
  O1 O 0.70008 0.94066 0.39287 1.00000
  O2 O 0.94066 0.39287 0.70008 1.00000
  O3 O 0.39287 0.70008 0.94066 1.00000
  O4 O 0.47007 0.69925 0.70986 1.00000
  O5 O 0.69925 0.70986 0.47007 1.00000
  O6 O 0.70986 0.47007 0.69925 1.00000
  O7 O 0.71681 0.33723 0.43052 1.00000
  O8 O 0.33723 0.43052 0.71681 1.00000
  O9 O 0.43052 0.71681 0.33723 1.00000
  O10 O 0.94227 0.35517 0.08834 1.00000
  O11 O 0.35517 0.08834 0.94227 1.00000
  O12 O 0.08834 0.94227 0.35517 1.00000
  O13 O 0.12866 0.15057 0.79749 1.00000
  O14 O 0.15057 0.79749 0.12866 1.00000
  O15 O 0.79749 0.12866 0.15057 1.00000
  O16 O 0.34250 0.10069 0.33370 1.00000
  O17 O 0.10069 0.33370 0.34250 1.00000
  O18 O 0.33370 0.34250 0.10069 1.00000
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