SrCa2Zr3O9
Alexandria ALEXAlex-ID: agm045124281 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_177_spg42
CaZrO3 SrZrO3
2024-12-09 08:15:07.652358
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045124281).
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 agm045124281
data_agm045124281
_cell_length_a 12.96344
_cell_length_b 12.93760
_cell_length_c 5.81853
_cell_angle_alpha 77.26603
_cell_angle_beta 76.77026
_cell_angle_gamma 25.96371
_cell_volume 415.64808
_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 0.42478 0.91460 0.08540 1.00000
Sr2 Sr 0.08540 0.57522 0.42478 1.00000
Ca1 Ca 0.78401 0.21599 0.78401 1.00000
Ca2 Ca 0.91127 0.40945 0.59055 1.00000
Ca3 Ca 0.59055 0.08873 0.91127 1.00000
Ca4 Ca 0.22953 0.77047 0.22953 1.00000
Zr1 Zr 0.17361 0.66033 0.83024 1.00000
Zr2 Zr 0.83024 0.33581 0.17361 1.00000
Zr3 Zr 0.49852 0.00148 0.49852 1.00000
Zr4 Zr 0.33967 0.82639 0.66419 1.00000
Zr5 Zr 0.99852 0.50148 0.99852 1.00000
Zr6 Zr 0.66419 0.16976 0.33967 1.00000
O1 O 0.20163 0.79837 0.82438 1.00000
O2 O 0.85980 0.47280 0.15635 1.00000
O3 O 0.52720 0.14020 0.48895 1.00000
O4 O 0.15635 0.51105 0.85980 1.00000
O5 O 0.82438 0.17562 0.20163 1.00000
O6 O 0.48895 0.84365 0.52720 1.00000
O7 O 0.94417 0.85675 0.14325 1.00000
O8 O 0.49895 0.63266 0.36734 1.00000
O9 O 0.20733 0.24599 0.75401 1.00000
O10 O 0.36734 0.50105 0.49895 1.00000
O11 O 0.14325 0.05583 0.94417 1.00000
O12 O 0.75401 0.79267 0.20733 1.00000
O13 O 0.64542 0.51914 0.85791 1.00000
O14 O 0.24707 0.25293 0.24707 1.00000
O15 O 0.85791 0.97753 0.64542 1.00000
O16 O 0.74707 0.75293 0.74707 1.00000
O17 O 0.48086 0.35458 0.02247 1.00000
O18 O 0.02247 0.14209 0.48086 1.00000
