Ca12Sb6N
Alexandria ALEXAlex-ID: agm003692829 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_46_spg148
Ca5Sb3 Ca2Sb Ca3SbN
2022-04-28 10:23:39.697604
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003692829).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003692829
data_agm003692829
_cell_length_a 8.71900
_cell_length_b 8.71900
_cell_length_c 8.71900
_cell_angle_alpha 98.77888
_cell_angle_beta 98.77888
_cell_angle_gamma 98.77888
_cell_volume 636.80096
_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
Ca1 Ca 0.81488 0.56222 0.42487 1.00000
Ca2 Ca 0.42487 0.81488 0.56222 1.00000
Ca3 Ca 0.56222 0.42487 0.81488 1.00000
Ca4 Ca 0.18512 0.43778 0.57513 1.00000
Ca5 Ca 0.57513 0.18512 0.43778 1.00000
Ca6 Ca 0.43778 0.57513 0.18512 1.00000
Ca7 Ca 0.05942 0.97925 0.29071 1.00000
Ca8 Ca 0.02075 0.70929 0.94058 1.00000
Ca9 Ca 0.70929 0.94058 0.02075 1.00000
Ca10 Ca 0.94058 0.02075 0.70929 1.00000
Ca11 Ca 0.97925 0.29071 0.05942 1.00000
Ca12 Ca 0.29071 0.05942 0.97925 1.00000
Sb1 Sb 0.70953 0.87349 0.37469 1.00000
Sb2 Sb 0.62531 0.29047 0.12651 1.00000
Sb3 Sb 0.12651 0.62531 0.29047 1.00000
Sb4 Sb 0.29047 0.12651 0.62531 1.00000
Sb5 Sb 0.37469 0.70953 0.87349 1.00000
Sb6 Sb 0.87349 0.37469 0.70953 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
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