Ca5Zn2N
Alexandria ALEXAlex-ID: agm006010645 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1190_spg62
CaZn Ca5Zn3 Ca2N
2023-09-10 01:57:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010645).
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 agm006010645
data_agm006010645
_cell_length_a 6.85592
_cell_length_b 9.00196
_cell_length_c 13.84167
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 854.26175
_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 0.75000 0.72718 0.11450 1.00000
Ca2 Ca 0.25000 0.27282 0.88550 1.00000
Ca3 Ca 0.25000 0.77282 0.61450 1.00000
Ca4 Ca 0.75000 0.22718 0.38550 1.00000
Ca5 Ca 0.50114 0.65456 0.89576 1.00000
Ca6 Ca 0.49886 0.34544 0.10424 1.00000
Ca7 Ca 0.49886 0.84544 0.39576 1.00000
Ca8 Ca 0.00114 0.34544 0.10424 1.00000
Ca9 Ca 0.50114 0.15456 0.60424 1.00000
Ca10 Ca 0.99886 0.65456 0.89576 1.00000
Ca11 Ca 0.99886 0.15456 0.60424 1.00000
Ca12 Ca 0.00114 0.84544 0.39576 1.00000
Ca13 Ca 0.50000 0.00000 0.00000 1.00000
Ca14 Ca 0.50000 0.50000 0.50000 1.00000
Ca15 Ca 0.00000 0.00000 0.00000 1.00000
Ca16 Ca 0.00000 0.50000 0.50000 1.00000
Ca17 Ca 0.75000 0.94896 0.79428 1.00000
Ca18 Ca 0.25000 0.05104 0.20572 1.00000
Ca19 Ca 0.25000 0.55104 0.29428 1.00000
Ca20 Ca 0.75000 0.44896 0.70572 1.00000
Zn1 Zn 0.75000 0.53495 0.29222 1.00000
Zn2 Zn 0.25000 0.46505 0.70778 1.00000
Zn3 Zn 0.25000 0.96505 0.79222 1.00000
Zn4 Zn 0.75000 0.03495 0.20778 1.00000
Zn5 Zn 0.75000 0.80309 0.59046 1.00000
Zn6 Zn 0.25000 0.19691 0.40954 1.00000
Zn7 Zn 0.25000 0.69691 0.09046 1.00000
Zn8 Zn 0.75000 0.30309 0.90954 1.00000
N1 N 0.75000 0.82158 0.94502 1.00000
N2 N 0.25000 0.17842 0.05498 1.00000
N3 N 0.25000 0.67842 0.44502 1.00000
N4 N 0.75000 0.32158 0.55498 1.00000
