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CaCO3

Alexandria ALEX

Alex-ID: agm003205193 · Space group: Ama2 (#40)

Basic Information

Formula
CaCO3
Alex-ID
agm003205193
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
128.32
ų
Cell a
4.5984
Å
Cell b
3.9990
Å
Cell c
8.5291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.10
°

Composition

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

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-2.6433
eV/atom
Corrected total energy
-78.6343
eV
Raw total energy
-74.4205
eV

Electronic Structure

Indirect band gap
4.5823
eV
Direct band gap
4.8948
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_33_spg40

Decomposition

CaCO3

Computed at

2021-12-03 17:51:26.519990

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: agm003205193).

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 agm003205193
data_agm003205193
_cell_length_a     4.59845
_cell_length_b     3.99897
_cell_length_c     8.52909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.10306
_cell_volume       128.31513
_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
  C1 C 0.08949 0.28759 0.75000 1.00000
  C2 C 0.80195 0.71241 0.25000 1.00000
  Ca1 Ca 0.49916 0.99999 0.50000 1.00000
  Ca2 Ca 0.49916 0.99999 1.00000 1.00000
  O1 O 0.24570 0.33752 0.61613 1.00000
  O2 O 0.90822 0.66244 0.38386 1.00000
  O3 O 0.90822 0.66244 0.11614 1.00000
  O4 O 0.24570 0.33752 0.88387 1.00000
  O5 O 0.76993 0.19678 0.75000 1.00000
  O6 O 0.57327 0.80330 0.25000 1.00000
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