Sm4MnGe2(O3F2)3
Alexandria ALEXAlex-ID: agm010913680 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D6E9_0_spg63
Sm4MnGe2(O3F2)3
2024-09-23 08:46:44.500530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010913680).
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 agm010913680
data_agm010913680
_cell_length_a 9.47969
_cell_length_b 9.47969
_cell_length_c 7.27769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.83904
_cell_volume 618.97069
_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
Sm1 Sm 0.08027 0.78984 0.25000 1.00000
Sm2 Sm 0.57883 0.83594 0.75000 1.00000
Sm3 Sm 0.78984 0.08027 0.25000 1.00000
Sm4 Sm 0.91973 0.21016 0.75000 1.00000
Sm5 Sm 0.83594 0.57883 0.75000 1.00000
Sm6 Sm 0.16406 0.42117 0.25000 1.00000
Sm7 Sm 0.21016 0.91973 0.75000 1.00000
Sm8 Sm 0.42117 0.16406 0.25000 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Ge1 Ge 0.76832 0.46205 0.25000 1.00000
Ge2 Ge 0.23168 0.53795 0.75000 1.00000
Ge3 Ge 0.46205 0.76832 0.25000 1.00000
Ge4 Ge 0.53795 0.23168 0.75000 1.00000
O1 O 0.71218 0.53583 0.45415 1.00000
O2 O 0.53195 0.96487 0.25000 1.00000
O3 O 0.55858 0.55858 0.75000 1.00000
O4 O 0.46805 0.03513 0.75000 1.00000
O5 O 0.31418 0.73232 0.75000 1.00000
O6 O 0.28782 0.46417 0.95415 1.00000
O7 O 0.73232 0.31418 0.75000 1.00000
O8 O 0.71218 0.53583 0.04585 1.00000
O9 O 0.53583 0.71218 0.45415 1.00000
O10 O 0.46417 0.28782 0.54585 1.00000
O11 O 0.53583 0.71218 0.04585 1.00000
O12 O 0.03513 0.46805 0.75000 1.00000
O13 O 0.46417 0.28782 0.95415 1.00000
O14 O 0.96487 0.53195 0.25000 1.00000
O15 O 0.68582 0.26768 0.25000 1.00000
O16 O 0.28782 0.46417 0.54585 1.00000
O17 O 0.26768 0.68582 0.25000 1.00000
O18 O 0.44142 0.44142 0.25000 1.00000
F1 F 0.74559 0.03080 0.93703 1.00000
F2 F 0.25441 0.96920 0.43703 1.00000
F3 F 0.19438 0.19438 0.25000 1.00000
F4 F 0.09359 0.09359 0.75000 1.00000
F5 F 0.80562 0.80562 0.75000 1.00000
F6 F 0.25441 0.96920 0.06297 1.00000
F7 F 0.90641 0.90641 0.25000 1.00000
F8 F 0.03080 0.74559 0.93703 1.00000
F9 F 0.96920 0.25441 0.06297 1.00000
F10 F 0.74559 0.03080 0.56297 1.00000
F11 F 0.96920 0.25441 0.43703 1.00000
F12 F 0.03080 0.74559 0.56297 1.00000
