Sm8MgTi4O20
Alexandria ALEXAlex-ID: agm005286951 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8D20_5_spg6
Sm2TiO5 MgO Sm2O3 TiO
2024-10-07 00:16:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286951).
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 agm005286951
data_agm005286951
_cell_length_a 7.89991
_cell_length_b 3.64159
_cell_length_c 16.19583
_cell_angle_alpha 90.00000
_cell_angle_beta 86.74962
_cell_angle_gamma 90.00000
_cell_volume 465.17593
_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
Sm1 Sm 0.13565 0.25000 0.06203 1.00000
Sm2 Sm 0.12445 0.25000 0.74185 1.00000
Sm3 Sm 0.34344 0.75000 0.22164 1.00000
Sm4 Sm 0.38463 0.75000 0.58860 1.00000
Sm5 Sm 0.68388 0.25000 0.44075 1.00000
Sm6 Sm 0.63591 0.25000 0.76432 1.00000
Sm7 Sm 0.84324 0.75000 0.25418 1.00000
Sm8 Sm 0.83898 0.75000 0.92999 1.00000
Mg1 Mg 0.37240 0.75000 0.40117 1.00000
Ti1 Ti 0.09671 0.25000 0.42108 1.00000
Ti2 Ti 0.34597 0.75000 0.90993 1.00000
Ti3 Ti 0.63092 0.25000 0.08305 1.00000
Ti4 Ti 0.88590 0.75000 0.58534 1.00000
O1 O 0.08986 0.75000 0.16691 1.00000
O2 O 0.13401 0.75000 0.45039 1.00000
O3 O 0.10770 0.75000 0.64840 1.00000
O4 O 0.12589 0.75000 0.97818 1.00000
O5 O 0.28130 0.25000 0.32308 1.00000
O6 O 0.24055 0.75000 0.81302 1.00000
O7 O 0.39053 0.25000 0.48263 1.00000
O8 O 0.38713 0.25000 0.13714 1.00000
O9 O 0.37148 0.25000 0.94864 1.00000
O10 O 0.41102 0.25000 0.67485 1.00000
O11 O 0.60212 0.75000 0.34754 1.00000
O12 O 0.60294 0.75000 0.04557 1.00000
O13 O 0.58413 0.75000 0.85312 1.00000
O14 O 0.66529 0.75000 0.52577 1.00000
O15 O 0.72257 0.25000 0.18613 1.00000
O16 O 0.76060 0.75000 0.68503 1.00000
O17 O 0.85063 0.25000 0.01876 1.00000
O18 O 0.91551 0.25000 0.34240 1.00000
O19 O 0.92722 0.25000 0.53485 1.00000
O20 O 0.89080 0.25000 0.83365 1.00000
