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CaCO3

Alexandria ALEX

Alex-ID: agm005288740 · Space group: P-1 (#2)

Basic Information

Formula
CaCO3
Alex-ID
agm005288740
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.73
ų
Cell a
3.8769
Å
Cell b
5.0979
Å
Cell c
6.6729
Å
α angle
94.11
°
β angle
106.98
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCO3
Ca
2.00 · 20.0%
C
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-2.6754
eV/atom
Corrected total energy
-78.9550
eV
Raw total energy
-74.7413
eV

Electronic Structure

Indirect band gap
4.7923
eV
Direct band gap
4.9940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

CaCO3

Computed at

2023-04-21 05:00:55.257438

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: agm005288740).

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 agm005288740
data_agm005288740
_cell_length_a     3.87689
_cell_length_b     5.09788
_cell_length_c     6.67286
_cell_angle_alpha  94.10760
_cell_angle_beta   106.98117
_cell_angle_gamma  90.68763
_cell_volume       125.73298
_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 0.59036 0.31845 0.25792 1.00000
  Ca2 Ca 0.40964 0.68155 0.74208 1.00000
  C1 C 0.99763 0.19706 0.75177 1.00000
  C2 C 0.00237 0.80294 0.24823 1.00000
  O1 O 0.81080 0.37371 0.63713 1.00000
  O2 O 0.18920 0.62629 0.36287 1.00000
  O3 O 0.89999 0.95114 0.71867 1.00000
  O4 O 0.10001 0.04886 0.28133 1.00000
  O5 O 0.29423 0.27604 0.89361 1.00000
  O6 O 0.70577 0.72396 0.10639 1.00000
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