SrCa7Zr2Zn6O23
Alexandria ALEXAlex-ID: agm010923536 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D7E23_3_spg1
SrO4 SrO10 CaO Ca2ZrO4 ZnO
2024-07-12 18:48:52.525532
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010923536).
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 agm010923536
data_agm010923536
_cell_length_a 7.72373
_cell_length_b 7.85875
_cell_length_c 8.27809
_cell_angle_alpha 90.30931
_cell_angle_beta 89.74074
_cell_angle_gamma 92.10286
_cell_volume 502.12052
_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
Sr1 Sr 0.75652 0.28148 0.73702 1.00000
Ca1 Ca 0.72850 0.22377 0.30579 1.00000
Ca2 Ca 0.77698 0.78875 0.71198 1.00000
Ca3 Ca 0.71819 0.73723 0.28228 1.00000
Ca4 Ca 0.27256 0.26896 0.73159 1.00000
Ca5 Ca 0.27146 0.23395 0.31075 1.00000
Ca6 Ca 0.27768 0.75932 0.71479 1.00000
Ca7 Ca 0.23276 0.77846 0.28591 1.00000
Zr1 Zr 0.00309 0.02912 0.01273 1.00000
Zr2 Zr 0.50320 0.96990 0.00312 1.00000
Zn1 Zn 0.00510 0.01696 0.50818 1.00000
Zn2 Zn 0.00044 0.44525 0.07763 1.00000
Zn3 Zn 0.99854 0.52341 0.48019 1.00000
Zn4 Zn 0.50534 0.99624 0.51230 1.00000
Zn5 Zn 0.47734 0.46495 0.00882 1.00000
Zn6 Zn 0.49926 0.50598 0.50968 1.00000
O1 O 0.04985 0.00998 0.25757 1.00000
O2 O 0.05231 0.50416 0.75530 1.00000
O3 O 0.98451 0.60245 0.24194 1.00000
O4 O 0.53320 0.93922 0.75653 1.00000
O5 O 0.48176 0.03042 0.24609 1.00000
O6 O 0.45796 0.52832 0.78344 1.00000
O7 O 0.53652 0.44293 0.23447 1.00000
O8 O 0.76486 0.89117 0.02649 1.00000
O9 O 0.75370 0.97031 0.46949 1.00000
O10 O 0.93903 0.57185 0.86585 1.00000
O11 O 0.74856 0.55213 0.53205 1.00000
O12 O 0.23675 0.90203 0.97334 1.00000
O13 O 0.25821 0.04067 0.54330 1.00000
O14 O 0.16861 0.27497 0.02466 1.00000
O15 O 0.24867 0.46432 0.49139 1.00000
O16 O 0.84720 0.24792 0.04172 1.00000
O17 O 0.96872 0.27418 0.47708 1.00000
O18 O 0.97215 0.04359 0.76295 1.00000
O19 O 0.04187 0.76473 0.54247 1.00000
O20 O 0.49707 0.22676 0.93821 1.00000
O21 O 0.52411 0.25699 0.52910 1.00000
O22 O 0.44847 0.69286 0.09362 1.00000
O23 O 0.45897 0.74433 0.47020 1.00000
