Sr2CaTi6N2O11
Alexandria ALEXAlex-ID: agm005242136 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6E11_8_spg8
Ca2Ti3O8 SrTi2O5 SrTiO3 TiN
2023-05-09 04:02:09.430074
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242136).
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 agm005242136
data_agm005242136
_cell_length_a 7.44396
_cell_length_b 7.44396
_cell_length_c 10.13196
_cell_angle_alpha 76.35652
_cell_angle_beta 76.35652
_cell_angle_gamma 30.20605
_cell_volume 273.90530
_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 0.49964 0.49964 0.47534 1.00000
Sr2 Sr 0.46990 0.46990 0.81350 1.00000
Ca1 Ca 0.52334 0.52334 0.12953 1.00000
Ti1 Ti 0.14334 0.14334 0.91572 1.00000
Ti2 Ti 0.16974 0.16974 0.57443 1.00000
Ti3 Ti 0.22511 0.22511 0.24390 1.00000
Ti4 Ti 0.77115 0.77115 0.73034 1.00000
Ti5 Ti 0.82710 0.82710 0.39085 1.00000
Ti6 Ti 0.86001 0.86001 0.04439 1.00000
N1 N 0.23102 0.23102 0.72889 1.00000
N2 N 0.83568 0.83568 0.87561 1.00000
O1 O 0.04333 0.04333 0.66005 1.00000
O2 O 0.11737 0.11737 0.38138 1.00000
O3 O 0.15791 0.15791 0.09279 1.00000
O4 O 0.62928 0.62928 0.88839 1.00000
O5 O 0.68611 0.68611 0.54681 1.00000
O6 O 0.75702 0.75702 0.22467 1.00000
O7 O 0.30183 0.30183 0.40687 1.00000
O8 O 0.36662 0.36662 0.08750 1.00000
O9 O 0.87301 0.87301 0.56542 1.00000
O10 O 0.94777 0.94777 0.28102 1.00000
O11 O 0.99997 0.99997 0.98077 1.00000
