CsMg3InSn3(O5F)2
Alexandria ALEXAlex-ID: agm010274571 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3E3F10_0_spg1
Mg2SnO4 In2O3 Cs4Mg3F10 CsF SnO2
2024-05-30 15:11:21.997455
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010274571).
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 agm010274571
data_agm010274571
_cell_length_a 5.75755
_cell_length_b 5.77021
_cell_length_c 12.35082
_cell_angle_alpha 98.87283
_cell_angle_beta 85.83429
_cell_angle_gamma 119.92742
_cell_volume 351.34918
_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
Cs1 Cs 0.99887 0.50383 0.01358 1.00000
Mg1 Mg 0.34179 0.66734 0.49307 1.00000
Mg2 Mg 0.00037 0.00662 0.49369 1.00000
Mg3 Mg 0.66590 0.32584 0.49372 1.00000
In1 In 0.66709 0.91522 0.24985 1.00000
Sn1 Sn 0.33509 0.24786 0.24553 1.00000
Sn2 Sn 0.32814 0.08125 0.74744 1.00000
Sn3 Sn 0.66078 0.74473 0.74750 1.00000
O1 O 0.00964 0.92126 0.18752 1.00000
O2 O 0.99438 0.05318 0.81419 1.00000
O3 O 0.64041 0.20912 0.18624 1.00000
O4 O 0.35136 0.55194 0.18687 1.00000
O5 O 0.37633 0.81702 0.81324 1.00000
O6 O 0.61236 0.43582 0.81581 1.00000
O7 O 0.66640 0.97334 0.42078 1.00000
O8 O 0.33804 0.30524 0.41156 1.00000
O9 O 0.33382 0.03565 0.58693 1.00000
O10 O 0.66444 0.69113 0.58700 1.00000
F1 F 0.00090 0.64770 0.42989 1.00000
F2 F 0.01387 0.36592 0.57558 1.00000
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