Na11Ta2MnSi4As2(O12F)2
Alexandria ALEXAlex-ID: agm010220847 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E4F11G24_0_spg2
Na11Ta2MnSi4As2(O12F)2
2024-11-17 18:52:42.525431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010220847).
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 agm010220847
data_agm010220847
_cell_length_a 5.57298
_cell_length_b 7.24589
_cell_length_c 15.02763
_cell_angle_alpha 91.98691
_cell_angle_beta 95.86043
_cell_angle_gamma 90.36918
_cell_volume 603.26970
_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
Na1 Na 0.24120 0.73415 0.07032 1.00000
Na2 Na 0.75880 0.26585 0.92968 1.00000
Na3 Na 0.30638 0.99969 0.27033 1.00000
Na4 Na 0.69362 0.00031 0.72967 1.00000
Na5 Na 0.82417 0.00458 0.11400 1.00000
Na6 Na 0.17583 0.99542 0.88600 1.00000
Na7 Na 0.00000 0.50000 0.50000 1.00000
Na8 Na 0.81300 0.49948 0.14420 1.00000
Na9 Na 0.18700 0.50052 0.85580 1.00000
Na10 Na 0.49712 0.23829 0.50137 1.00000
Na11 Na 0.50288 0.76171 0.49863 1.00000
Ta1 Ta 0.30681 0.48932 0.29021 1.00000
Ta2 Ta 0.69319 0.51068 0.70979 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Si1 Si 0.17812 0.22087 0.68801 1.00000
Si2 Si 0.82188 0.77913 0.31199 1.00000
Si3 Si 0.81085 0.20152 0.31944 1.00000
Si4 Si 0.18915 0.79848 0.68056 1.00000
As1 As 0.32333 0.25381 0.07199 1.00000
As2 As 0.67667 0.74619 0.92801 1.00000
O1 O 0.02905 0.30813 0.27723 1.00000
O2 O 0.97095 0.69187 0.72277 1.00000
O3 O 0.84506 0.19379 0.42747 1.00000
O4 O 0.15494 0.80621 0.57253 1.00000
O5 O 0.25473 0.44748 0.13806 1.00000
O6 O 0.74527 0.55252 0.86194 1.00000
O7 O 0.19875 0.00945 0.72921 1.00000
O8 O 0.80125 0.99055 0.27079 1.00000
O9 O 0.32609 0.50763 0.41037 1.00000
O10 O 0.67391 0.49237 0.58963 1.00000
O11 O 0.55006 0.28984 0.28450 1.00000
O12 O 0.44994 0.71016 0.71550 1.00000
O13 O 0.57034 0.67412 0.26897 1.00000
O14 O 0.42966 0.32588 0.73103 1.00000
O15 O 0.62885 0.25672 0.06655 1.00000
O16 O 0.37115 0.74328 0.93345 1.00000
O17 O 0.23796 0.05077 0.11661 1.00000
O18 O 0.76204 0.94923 0.88339 1.00000
O19 O 0.18069 0.27411 0.96571 1.00000
O20 O 0.81931 0.72589 0.03429 1.00000
O21 O 0.05285 0.69046 0.26476 1.00000
O22 O 0.94715 0.30954 0.73524 1.00000
O23 O 0.15213 0.20915 0.57982 1.00000
O24 O 0.84787 0.79085 0.42018 1.00000
F1 F 0.29635 0.99945 0.41887 1.00000
F2 F 0.70365 0.00055 0.58113 1.00000
