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CaCd(CO3)2

Alexandria ALEX

Alex-ID: agm013372062 · Space group: C2/c (#15)

Basic Information

Formula
CaCd(CO3)2
Alex-ID
agm013372062
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.54
ų
Cell a
6.4573
Å
Cell b
6.4573
Å
Cell c
6.4708
Å
α angle
79.17
°
β angle
100.83
°
γ angle
79.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd(CO3)2
Ca
2.00 · 10.0%
Cd
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-2.2070
eV/atom
Corrected total energy
-146.3843
eV
Raw total energy
-137.9568
eV

Electronic Structure

Indirect band gap
3.5195
eV
Direct band gap
3.6614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaCd(CO3)2

Computed at

2024-12-21 01:18:17

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: agm013372062).

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 agm013372062
data_agm013372062
_cell_length_a     6.45732
_cell_length_b     6.45732
_cell_length_c     6.47081
_cell_angle_alpha  79.16950
_cell_angle_beta   100.83050
_cell_angle_gamma  79.46434
_cell_volume       253.54360
_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
  Ca1 Ca 0.64427 0.64427 0.75000 1.00000
  Ca2 Ca 0.35573 0.35573 0.25000 1.00000
  Cd1 Cd 0.15431 0.15431 0.75000 1.00000
  Cd2 Cd 0.84569 0.84569 0.25000 1.00000
  C1 C 0.85065 0.34068 0.25722 1.00000
  C2 C 0.34068 0.85065 0.24278 1.00000
  C3 C 0.14935 0.65932 0.74278 1.00000
  C4 C 0.65932 0.14935 0.75722 1.00000
  O1 O 0.70757 0.95506 0.87645 1.00000
  O2 O 0.95506 0.70757 0.62355 1.00000
  O3 O 0.29243 0.04494 0.12355 1.00000
  O4 O 0.04494 0.29243 0.37645 1.00000
  O5 O 0.79765 0.27290 0.76242 1.00000
  O6 O 0.27290 0.79765 0.73758 1.00000
  O7 O 0.20235 0.72710 0.23758 1.00000
  O8 O 0.72710 0.20235 0.26242 1.00000
  O9 O 0.46841 0.22678 0.62926 1.00000
  O10 O 0.22678 0.46841 0.87074 1.00000
  O11 O 0.53159 0.77322 0.37074 1.00000
  O12 O 0.77322 0.53159 0.12926 1.00000
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