Sr3MoCl2O5
Alexandria ALEXAlex-ID: agm020019206 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D5_18_spg62
Sr3MoCl2O5
2024-12-02 04:29:29.410640
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020019206).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm020019206
data_agm020019206
_cell_length_a 5.82348
_cell_length_b 11.58314
_cell_length_c 12.82876
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 865.35366
_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
Sr1 Sr 0.75000 0.34367 0.36907 1.00000
Sr2 Sr 0.25000 0.65633 0.63093 1.00000
Sr3 Sr 0.75000 0.15633 0.86907 1.00000
Sr4 Sr 0.75000 0.83072 0.33667 1.00000
Sr5 Sr 0.25000 0.41699 0.84792 1.00000
Sr6 Sr 0.25000 0.33072 0.16333 1.00000
Sr7 Sr 0.75000 0.91699 0.65208 1.00000
Sr8 Sr 0.25000 0.08301 0.34792 1.00000
Sr9 Sr 0.25000 0.84367 0.13093 1.00000
Sr10 Sr 0.75000 0.58301 0.15208 1.00000
Sr11 Sr 0.75000 0.66928 0.83667 1.00000
Sr12 Sr 0.25000 0.16928 0.66333 1.00000
Mo1 Mo 0.25000 0.90908 0.80092 1.00000
Mo2 Mo 0.25000 0.59092 0.30092 1.00000
Mo3 Mo 0.75000 0.40908 0.69908 1.00000
Mo4 Mo 0.75000 0.09092 0.19908 1.00000
Cl1 Cl 0.25000 0.20315 0.96704 1.00000
Cl2 Cl 0.75000 0.79685 0.03296 1.00000
Cl3 Cl 0.25000 0.58445 0.02623 1.00000
Cl4 Cl 0.25000 0.91555 0.52623 1.00000
Cl5 Cl 0.75000 0.70315 0.53296 1.00000
Cl6 Cl 0.75000 0.41555 0.97377 1.00000
Cl7 Cl 0.25000 0.29685 0.46704 1.00000
Cl8 Cl 0.75000 0.08445 0.47377 1.00000
O1 O 0.75000 0.09976 0.06253 1.00000
O2 O 0.25000 0.59976 0.43747 1.00000
O3 O 0.97647 0.52440 0.73679 1.00000
O4 O 0.52353 0.52440 0.73679 1.00000
O5 O 0.47167 0.79757 0.75266 1.00000
O6 O 0.25000 0.90024 0.93747 1.00000
O7 O 0.52353 0.97560 0.23679 1.00000
O8 O 0.47647 0.47560 0.26321 1.00000
O9 O 0.75000 0.40024 0.56253 1.00000
O10 O 0.47167 0.70243 0.25266 1.00000
O11 O 0.02353 0.47560 0.26321 1.00000
O12 O 0.52833 0.20243 0.24734 1.00000
O13 O 0.02833 0.79757 0.75266 1.00000
O14 O 0.52833 0.29757 0.74734 1.00000
O15 O 0.02833 0.70243 0.25266 1.00000
O16 O 0.97167 0.20243 0.24734 1.00000
O17 O 0.97647 0.97560 0.23679 1.00000
O18 O 0.97167 0.29757 0.74734 1.00000
O19 O 0.02353 0.02440 0.76321 1.00000
O20 O 0.47647 0.02440 0.76321 1.00000
