CaCO3
Alexandria ALEXAlex-ID: agm005288740 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_15_spg11
CaCO3
2023-04-21 05:00:55.257438
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288740).
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
@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…
# 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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