MoOF4
Alexandria ALEXAlex-ID: agm005239165 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_438_spg14
MoOF4
2022-12-15 14:59:29.698294
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239165).
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 agm005239165
data_agm005239165
_cell_length_a 17.77458
_cell_length_b 5.61992
_cell_length_c 8.13961
_cell_angle_alpha 88.86134
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 812.91923
_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
Mo1 Mo 0.64153 0.74304 0.48661 1.00000
Mo2 Mo 0.14153 0.25696 0.01339 1.00000
Mo3 Mo 0.35847 0.25696 0.51339 1.00000
Mo4 Mo 0.85847 0.74304 0.98661 1.00000
Mo5 Mo 0.61034 0.25958 0.10169 1.00000
Mo6 Mo 0.11034 0.74042 0.39831 1.00000
Mo7 Mo 0.38966 0.74042 0.89831 1.00000
Mo8 Mo 0.88966 0.25958 0.60169 1.00000
O1 O 0.63782 0.56200 0.65329 1.00000
O2 O 0.13782 0.43800 0.84671 1.00000
O3 O 0.36218 0.43800 0.34671 1.00000
O4 O 0.86218 0.56200 0.15329 1.00000
O5 O 0.57739 0.09280 0.94801 1.00000
O6 O 0.07739 0.90720 0.55199 1.00000
O7 O 0.42261 0.90720 0.05199 1.00000
O8 O 0.92261 0.09280 0.44801 1.00000
F1 F 0.78889 0.30325 0.53967 1.00000
F2 F 0.28889 0.69675 0.96033 1.00000
F3 F 0.21111 0.69675 0.46033 1.00000
F4 F 0.71111 0.30325 0.03967 1.00000
F5 F 0.97249 0.26392 0.74483 1.00000
F6 F 0.47249 0.73608 0.75517 1.00000
F7 F 0.02751 0.73608 0.25517 1.00000
F8 F 0.52751 0.26392 0.24483 1.00000
F9 F 0.91463 0.56395 0.52219 1.00000
F10 F 0.41463 0.43605 0.97781 1.00000
F11 F 0.08537 0.43605 0.47781 1.00000
F12 F 0.58537 0.56395 0.02219 1.00000
F13 F 0.85152 0.00635 0.74811 1.00000
F14 F 0.35152 0.99365 0.75189 1.00000
F15 F 0.14848 0.99365 0.25189 1.00000
F16 F 0.64848 0.00635 0.24811 1.00000
F17 F 0.75481 0.79911 0.96363 1.00000
F18 F 0.25481 0.20089 0.53637 1.00000
F19 F 0.24519 0.20089 0.03637 1.00000
F20 F 0.74519 0.79911 0.46363 1.00000
F21 F 0.95853 0.74614 0.91337 1.00000
F22 F 0.45853 0.25386 0.58663 1.00000
F23 F 0.04147 0.25386 0.08663 1.00000
F24 F 0.54147 0.74614 0.41337 1.00000
F25 F 0.87140 0.03804 0.08410 1.00000
F26 F 0.37140 0.96196 0.41590 1.00000
F27 F 0.12860 0.96196 0.91590 1.00000
F28 F 0.62860 0.03804 0.58410 1.00000
F29 F 0.84328 0.50279 0.81703 1.00000
F30 F 0.34328 0.49721 0.68297 1.00000
F31 F 0.15672 0.49721 0.18297 1.00000
F32 F 0.65672 0.50279 0.31703 1.00000
