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CaCO3

Alexandria ALEX

Alex-ID: agm005268611 · Space group: P-1 (#2)

Basic Information

Formula
CaCO3
Alex-ID
agm005268611
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.22
ų
Cell a
6.4010
Å
Cell b
6.6235
Å
Cell c
6.4466
Å
α angle
97.67
°
β angle
103.36
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCO3
Ca
4.00 · 20.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.6783
eV/atom
Corrected total energy
-157.9680
eV
Raw total energy
-149.5405
eV

Electronic Structure

Indirect band gap
4.9153
eV
Direct band gap
4.9970
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

CaCO3

Computed at

2024-10-04 04:54:56

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: agm005268611).

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 agm005268611
data_agm005268611
_cell_length_a     6.40095
_cell_length_b     6.62351
_cell_length_c     6.44664
_cell_angle_alpha  97.67157
_cell_angle_beta   103.36178
_cell_angle_gamma  104.39744
_cell_volume       252.22327
_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 0.98295 0.22696 0.32122 1.00000
  Ca2 Ca 0.01705 0.77304 0.67878 1.00000
  Ca3 Ca 0.47666 0.72038 0.21765 1.00000
  Ca4 Ca 0.52334 0.27962 0.78235 1.00000
  C1 C 0.51457 0.76889 0.73081 1.00000
  C2 C 0.48543 0.23111 0.26919 1.00000
  C3 C 0.96435 0.26217 0.77645 1.00000
  C4 C 0.03565 0.73783 0.22355 1.00000
  O1 O 0.50791 0.37182 0.14822 1.00000
  O2 O 0.49209 0.62818 0.85178 1.00000
  O3 O 0.90095 0.83429 0.28853 1.00000
  O4 O 0.09905 0.16571 0.71147 1.00000
  O5 O 0.88718 0.38836 0.65790 1.00000
  O6 O 0.11282 0.61164 0.34210 1.00000
  O7 O 0.40864 0.91119 0.74076 1.00000
  O8 O 0.59136 0.08881 0.25924 1.00000
  O9 O 0.63891 0.76437 0.59864 1.00000
  O10 O 0.36109 0.23563 0.40136 1.00000
  O11 O 0.10670 0.77151 0.05638 1.00000
  O12 O 0.89330 0.22849 0.94362 1.00000
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