Ca3Si(ClO2)2
Alexandria ALEXAlex-ID: agm035700970 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4_3_spg62
Ca3Si(ClO2)2
2024-12-11 18:03:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035700970).
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 agm035700970
data_agm035700970
_cell_length_a 5.49865
_cell_length_b 10.26940
_cell_length_c 12.32243
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 695.82148
_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 0.90340 0.58001 0.16428 1.00000
Ca2 Ca 0.86347 0.25000 0.55520 1.00000
Ca3 Ca 0.09660 0.41999 0.83572 1.00000
Ca4 Ca 0.13653 0.75000 0.44480 1.00000
Ca5 Ca 0.40340 0.41999 0.33572 1.00000
Ca6 Ca 0.63653 0.25000 0.05520 1.00000
Ca7 Ca 0.40340 0.08001 0.33572 1.00000
Ca8 Ca 0.90340 0.91999 0.16428 1.00000
Ca9 Ca 0.59660 0.91999 0.66428 1.00000
Ca10 Ca 0.59660 0.58001 0.66428 1.00000
Ca11 Ca 0.36347 0.75000 0.94480 1.00000
Ca12 Ca 0.09660 0.08001 0.83572 1.00000
Si1 Si 0.84511 0.25000 0.28162 1.00000
Si2 Si 0.15489 0.75000 0.71838 1.00000
Si3 Si 0.65489 0.25000 0.78162 1.00000
Si4 Si 0.34511 0.75000 0.21838 1.00000
Cl1 Cl 0.24941 0.42423 0.55484 1.00000
Cl2 Cl 0.75059 0.92423 0.44516 1.00000
Cl3 Cl 0.75059 0.57577 0.44516 1.00000
Cl4 Cl 0.74941 0.57577 0.94516 1.00000
Cl5 Cl 0.25059 0.42423 0.05484 1.00000
Cl6 Cl 0.24941 0.07577 0.55484 1.00000
Cl7 Cl 0.74941 0.92423 0.94516 1.00000
Cl8 Cl 0.25059 0.07577 0.05484 1.00000
O1 O 0.74682 0.37786 0.21040 1.00000
O2 O 0.75318 0.12214 0.71040 1.00000
O3 O 0.32755 0.75000 0.60757 1.00000
O4 O 0.24682 0.87786 0.28960 1.00000
O5 O 0.36596 0.25000 0.81031 1.00000
O6 O 0.86596 0.75000 0.68969 1.00000
O7 O 0.63404 0.75000 0.18969 1.00000
O8 O 0.17245 0.75000 0.10757 1.00000
O9 O 0.24682 0.62214 0.28960 1.00000
O10 O 0.25318 0.62214 0.78960 1.00000
O11 O 0.74682 0.12214 0.21040 1.00000
O12 O 0.25318 0.87786 0.78960 1.00000
O13 O 0.67245 0.25000 0.39243 1.00000
O14 O 0.13404 0.25000 0.31031 1.00000
O15 O 0.75318 0.37786 0.71040 1.00000
O16 O 0.82755 0.25000 0.89243 1.00000
