BaSm2Ge2O7F2
Alexandria ALEXAlex-ID: agm010706992 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E7_4_spg2
BaSm2Ge2O7F2
2024-10-31 17:43:40.469767
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010706992).
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 agm010706992
data_agm010706992
_cell_length_a 5.42841
_cell_length_b 7.10186
_cell_length_c 12.23400
_cell_angle_alpha 93.96227
_cell_angle_beta 101.54932
_cell_angle_gamma 111.59299
_cell_volume 424.35420
_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 0.58137 0.37461 0.74580 1.00000
Ba2 Ba 0.41863 0.62539 0.25420 1.00000
Sm1 Sm 0.33013 0.79882 0.87302 1.00000
Sm2 Sm 0.66987 0.20118 0.12698 1.00000
Sm3 Sm 0.18536 0.80363 0.54257 1.00000
Sm4 Sm 0.81464 0.19637 0.45743 1.00000
Ge1 Ge 0.77874 0.93424 0.71632 1.00000
Ge2 Ge 0.22126 0.06576 0.28368 1.00000
Ge3 Ge 0.13118 0.25442 0.94061 1.00000
Ge4 Ge 0.86882 0.74558 0.05939 1.00000
O1 O 0.79838 0.07251 0.85132 1.00000
O2 O 0.20162 0.92749 0.14868 1.00000
O3 O 0.37584 0.14074 0.94910 1.00000
O4 O 0.62416 0.85926 0.05090 1.00000
O5 O 0.08221 0.31194 0.07358 1.00000
O6 O 0.91779 0.68806 0.92642 1.00000
O7 O 0.22026 0.44865 0.85681 1.00000
O8 O 0.77974 0.55135 0.14319 1.00000
O9 O 0.47302 0.71621 0.70443 1.00000
O10 O 0.52698 0.28379 0.29557 1.00000
O11 O 0.65825 0.06315 0.61393 1.00000
O12 O 0.34175 0.93685 0.38607 1.00000
O13 O 0.07846 0.89629 0.71521 1.00000
O14 O 0.92154 0.10371 0.28479 1.00000
F1 F 0.79164 0.82428 0.44734 1.00000
F2 F 0.20836 0.17572 0.55266 1.00000
F3 F 0.14385 0.51464 0.42455 1.00000
F4 F 0.85615 0.48536 0.57545 1.00000
