CaAc4N2
Alexandria ALEXAlex-ID: agm096562687 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_420_spg2
Ca2N AcN Ac
2025-04-11 11:22:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096562687).
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
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# CIF generated by HEAS from Alexandria entry agm096562687
data_agm096562687
_cell_length_a 3.87364
_cell_length_b 6.36285
_cell_length_c 10.02499
_cell_angle_alpha 72.73707
_cell_angle_beta 89.86149
_cell_angle_gamma 90.01010
_cell_volume 235.95835
_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 0.71641 0.18518 0.01875 1.00000
Ac1 Ac 0.21572 0.55645 0.27601 1.00000
Ac2 Ac 0.21335 0.82100 0.83322 1.00000
Ac3 Ac 0.71490 0.98810 0.44787 1.00000
Ac4 Ac 0.71259 0.36644 0.66776 1.00000
N1 N 0.21227 0.19660 0.84433 1.00000
N2 N 0.71477 0.38622 0.41206 1.00000
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