Ca8ThN4
Alexandria ALEXAlex-ID: agm098002034 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1637_spg8
CaThN2 Ca2N Ca
2025-06-17 14:09:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098002034).
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 agm098002034
data_agm098002034
_cell_length_a 3.63934
_cell_length_b 10.71890
_cell_length_c 10.35481
_cell_angle_alpha 124.96168
_cell_angle_beta 89.99035
_cell_angle_gamma 99.74613
_cell_volume 323.91071
_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 0.85021 0.54393 0.03784 1.00000
Ca2 Ca 0.23899 0.32174 0.12997 1.00000
Ca3 Ca 0.69996 0.24781 0.39296 1.00000
Ca4 Ca 0.56416 0.97415 0.78926 1.00000
Ca5 Ca 0.51873 0.88466 0.32702 1.00000
Ca6 Ca 0.90536 0.65509 0.41372 1.00000
Ca7 Ca 0.39247 0.63141 0.72934 1.00000
Ca8 Ca 0.17255 0.19389 0.64479 1.00000
Th1 Th 0.05561 0.95810 0.06885 1.00000
N1 N 0.63401 0.11551 0.09790 1.00000
N2 N 0.37567 0.59480 0.22519 1.00000
N3 N 0.98593 0.81799 0.79402 1.00000
N4 N 0.10635 0.06091 0.34915 1.00000
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