CaCO3
Alexandria ALEXAlex-ID: agm005268611 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_135_spg2
CaCO3
2024-10-04 04:54:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268611).
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 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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