Ta3Mn(VN3)2
Alexandria ALEXAlex-ID: agm034689348 · 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_166_spg12
TaN Mn2N Ta5N6 VN
2024-10-22 16:33:10.322905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034689348).
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 agm034689348
data_agm034689348
_cell_length_a 6.83547
_cell_length_b 6.83547
_cell_length_c 6.05975
_cell_angle_alpha 77.82285
_cell_angle_beta 77.82285
_cell_angle_gamma 26.21892
_cell_volume 122.12013
_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
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Ta2 Ta 0.16228 0.16228 0.17077 1.00000
Ta3 Ta 0.83772 0.83772 0.82923 1.00000
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
V1 V 0.15989 0.15989 0.63529 1.00000
V2 V 0.84011 0.84011 0.36471 1.00000
N1 N 0.67313 0.67313 0.91145 1.00000
N2 N 0.32907 0.32907 0.58296 1.00000
N3 N 0.32687 0.32687 0.08855 1.00000
N4 N 0.99511 0.99511 0.24777 1.00000
N5 N 0.00489 0.00489 0.75223 1.00000
N6 N 0.67093 0.67093 0.41704 1.00000
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