CaV3(SnN3)2
Alexandria ALEXAlex-ID: agm047012665 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Ca2VN3 VN SnN
2024-08-14 17:56:45.746458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047012665).
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 agm047012665
data_agm047012665
_cell_length_a 7.86784
_cell_length_b 7.86784
_cell_length_c 6.83855
_cell_angle_alpha 68.46344
_cell_angle_beta 68.46344
_cell_angle_gamma 22.34210
_cell_volume 149.23102
_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 0.50000 0.50000 0.00000 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
V2 V 0.17970 0.17970 0.13449 1.00000
V3 V 0.82030 0.82030 0.86551 1.00000
Sn1 Sn 0.15545 0.15545 0.59574 1.00000
Sn2 Sn 0.84455 0.84455 0.40426 1.00000
N1 N 0.68771 0.68771 0.94322 1.00000
N2 N 0.35924 0.35924 0.63308 1.00000
N3 N 0.31229 0.31229 0.05678 1.00000
N4 N 0.99968 0.99968 0.28560 1.00000
N5 N 0.00032 0.00032 0.71440 1.00000
N6 N 0.64076 0.64076 0.36692 1.00000
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