Sr3CaTi4O12
Alexandria ALEXAlex-ID: agm010500992 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_364_spg2
CaTiO3 SrTiO3
2024-05-30 17:21:50.388798
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010500992).
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 agm010500992
data_agm010500992
_cell_length_a 11.05678
_cell_length_b 5.52883
_cell_length_c 7.89695
_cell_angle_alpha 89.91448
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 482.74804
_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 0.74949 0.50000 0.25000 1.00000
Sr2 Sr 0.50099 0.00000 0.75000 1.00000
Sr3 Sr 0.25108 0.50000 0.25000 1.00000
Sr4 Sr 0.74892 0.50000 0.75000 1.00000
Sr5 Sr 0.49901 0.00000 0.25000 1.00000
Sr6 Sr 0.25051 0.50000 0.75000 1.00000
Ca1 Ca 0.00191 0.00000 0.75000 1.00000
Ca2 Ca 0.99809 0.00000 0.25000 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Ti3 Ti 0.75382 0.99783 0.99972 1.00000
Ti4 Ti 0.50000 0.50000 0.50000 1.00000
Ti5 Ti 0.75382 0.00217 0.50028 1.00000
Ti6 Ti 0.50000 0.50000 0.00000 1.00000
Ti7 Ti 0.24618 0.99783 0.49972 1.00000
Ti8 Ti 0.24618 0.00217 0.00028 1.00000
O1 O 0.85725 0.70871 0.99485 1.00000
O2 O 0.99435 0.50000 0.25000 1.00000
O3 O 0.85725 0.29129 0.50515 1.00000
O4 O 0.61132 0.22302 0.49470 1.00000
O5 O 0.89781 0.20466 0.99375 1.00000
O6 O 0.74933 0.00000 0.75000 1.00000
O7 O 0.76251 0.00000 0.25000 1.00000
O8 O 0.61132 0.77698 0.00530 1.00000
O9 O 0.89781 0.79534 0.50625 1.00000
O10 O 0.35920 0.72486 0.99510 1.00000
O11 O 0.64080 0.72486 0.49510 1.00000
O12 O 0.49501 0.50000 0.25000 1.00000
O13 O 0.50499 0.50000 0.75000 1.00000
O14 O 0.35920 0.27514 0.50490 1.00000
O15 O 0.64080 0.27514 0.00490 1.00000
O16 O 0.10219 0.20466 0.49375 1.00000
O17 O 0.38868 0.22302 0.99470 1.00000
O18 O 0.23749 0.00000 0.75000 1.00000
O19 O 0.25067 0.00000 0.25000 1.00000
O20 O 0.10219 0.79534 0.00625 1.00000
O21 O 0.38868 0.77698 0.50530 1.00000
O22 O 0.14275 0.70871 0.49485 1.00000
O23 O 0.00565 0.50000 0.75000 1.00000
O24 O 0.14275 0.29129 0.00515 1.00000
