Ba2SrGaO4F
Alexandria ALEXAlex-ID: agm010874366 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E4_52_spg69
Ba3Sr9Ga4(O4F)4 Ba3GaO4F
2024-08-24 23:50:53.616282
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010874366).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010874366
data_agm010874366
_cell_length_a 7.78764
_cell_length_b 7.70446
_cell_length_c 7.18136
_cell_angle_alpha 62.97321
_cell_angle_beta 61.79718
_cell_angle_gamma 55.22962
_cell_volume 301.57739
_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 0.25000 0.25000 0.25000 1.00000
Ba2 Ba 0.75000 0.75000 0.75000 1.00000
Ba3 Ba 0.33153 0.66847 0.33153 1.00000
Ba4 Ba 0.66847 0.33153 0.66847 1.00000
Sr1 Sr 0.16883 0.83117 0.83117 1.00000
Sr2 Sr 0.83117 0.16883 0.16883 1.00000
Ga1 Ga 0.74927 0.74927 0.25073 1.00000
Ga2 Ga 0.25073 0.25073 0.74927 1.00000
O1 O 0.00718 0.28253 0.71747 1.00000
O2 O 0.28253 0.00718 0.99282 1.00000
O3 O 0.79205 0.49953 0.20795 1.00000
O4 O 0.49953 0.79205 0.50047 1.00000
O5 O 0.99282 0.71747 0.28253 1.00000
O6 O 0.71747 0.99282 0.00718 1.00000
O7 O 0.20795 0.50047 0.79205 1.00000
O8 O 0.50047 0.20795 0.49953 1.00000
F1 F 0.00000 0.00000 0.50000 1.00000
F2 F 0.50000 0.50000 0.00000 1.00000
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