MgAs2Se2(OF3)4
Alexandria ALEXAlex-ID: agm010767012 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4E12_0_spg43
AsF5 SeOF2 As2O5 MgF2
2024-07-12 19:27:38.984408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010767012).
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 agm010767012
data_agm010767012
_cell_length_a 11.64879
_cell_length_b 10.14330
_cell_length_c 9.12199
_cell_angle_alpha 74.19477
_cell_angle_beta 56.91263
_cell_angle_gamma 48.89260
_cell_volume 674.00015
_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
Mg1 Mg 0.77814 0.72186 0.72186 1.00000
Mg2 Mg 0.52814 0.47186 0.47186 1.00000
As1 As 0.44356 0.66442 0.85661 1.00000
As2 As 0.03541 0.85661 0.66442 1.00000
As3 As 0.39339 0.21459 0.80644 1.00000
As4 As 0.58558 0.80644 0.21459 1.00000
Se1 Se 0.94805 0.74115 0.25212 1.00000
Se2 Se 0.05868 0.25212 0.74115 1.00000
Se3 Se 0.99788 0.19132 0.30195 1.00000
Se4 Se 0.50885 0.30195 0.19132 1.00000
O1 O 0.88608 0.69286 0.45600 1.00000
O2 O 0.96506 0.45600 0.69286 1.00000
O3 O 0.79400 0.28494 0.36392 1.00000
O4 O 0.55714 0.36392 0.28494 1.00000
O5 O 0.84397 0.95258 0.25459 1.00000
O6 O 0.94886 0.25459 0.95258 1.00000
O7 O 0.99541 0.30114 0.40603 1.00000
O8 O 0.29742 0.40603 0.30114 1.00000
F1 F 0.60374 0.70238 0.74067 1.00000
F2 F 0.95322 0.74067 0.70238 1.00000
F3 F 0.50933 0.29678 0.64626 1.00000
F4 F 0.54762 0.64626 0.29678 1.00000
F5 F 0.51923 0.58127 0.64237 1.00000
F6 F 0.25714 0.64237 0.58127 1.00000
F7 F 0.60763 0.99286 0.73077 1.00000
F8 F 0.66873 0.73077 0.99286 1.00000
F9 F 0.37662 0.74122 0.05950 1.00000
F10 F 0.82266 0.05950 0.74122 1.00000
F11 F 0.19050 0.42734 0.87338 1.00000
F12 F 0.50878 0.87338 0.42734 1.00000
F13 F 0.29026 0.87518 0.82643 1.00000
F14 F 0.00812 0.82643 0.87518 1.00000
F15 F 0.42357 0.24188 0.95974 1.00000
F16 F 0.37482 0.95974 0.24188 1.00000
F17 F 0.61192 0.44755 0.86836 1.00000
F18 F 0.07218 0.86836 0.44755 1.00000
F19 F 0.38164 0.17782 0.63808 1.00000
F20 F 0.80245 0.63808 0.17782 1.00000
F21 F 0.29671 0.61806 0.95860 1.00000
F22 F 0.12663 0.95860 0.61806 1.00000
F23 F 0.29140 0.12337 0.95329 1.00000
F24 F 0.63194 0.95329 0.12337 1.00000
