Ba2SmFeCu2O7
Alexandria ALEXAlex-ID: agm011136837 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E7_3_spg46
Ba6Sm2Fe4O15 Ba2Sm(CuO2)4 BaSmFeCuO5 Ba(FeO2)2 Cu
2025-01-01 02:15:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011136837).
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 agm011136837
data_agm011136837
_cell_length_a 13.05413
_cell_length_b 13.05413
_cell_length_c 13.05413
_cell_angle_alpha 155.57693
_cell_angle_beta 155.26467
_cell_angle_gamma 35.03838
_cell_volume 384.43193
_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
Ba1 Ba 0.64471 0.65821 0.00052 1.00000
Ba2 Ba 0.35529 0.35581 0.01350 1.00000
Ba3 Ba 0.15769 0.15821 0.01350 1.00000
Ba4 Ba 0.84231 0.85581 0.00052 1.00000
Sm1 Sm 0.50000 0.50602 0.00602 1.00000
Sm2 Sm 0.00000 0.00602 0.00602 1.00000
Fe1 Fe 0.81905 0.21554 0.53459 1.00000
Fe2 Fe 0.18095 0.71554 0.39650 1.00000
Cu1 Cu 0.56691 0.07329 0.50658 1.00000
Cu2 Cu 0.43309 0.93967 0.50638 1.00000
Cu3 Cu 0.06671 0.57329 0.50638 1.00000
Cu4 Cu 0.93329 0.43967 0.50658 1.00000
O1 O 0.13225 0.36614 0.99840 1.00000
O2 O 0.86775 0.86614 0.23389 1.00000
O3 O 0.81016 0.31707 0.00641 1.00000
O4 O 0.18984 0.19625 0.50691 1.00000
O5 O 0.81066 0.81707 0.50691 1.00000
O6 O 0.18934 0.69625 0.00641 1.00000
O7 O 0.31076 0.81462 0.00652 1.00000
O8 O 0.68924 0.69575 0.50385 1.00000
O9 O 0.30810 0.31462 0.50385 1.00000
O10 O 0.69190 0.19575 0.00652 1.00000
O11 O 0.21138 0.70034 0.55470 1.00000
O12 O 0.78862 0.34331 0.48896 1.00000
O13 O 0.64565 0.20034 0.48896 1.00000
O14 O 0.35435 0.84331 0.55470 1.00000
