TmPa2(VN2)3
Alexandria ALEXAlex-ID: agm045387802 · 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_1_spg12
Tm5PaN6 Pa2N3 V2N VN
2024-10-15 04:58:36.690745
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045387802).
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 agm045387802
data_agm045387802
_cell_length_a 5.66950
_cell_length_b 5.66950
_cell_length_c 5.40103
_cell_angle_alpha 79.89913
_cell_angle_beta 79.89913
_cell_angle_gamma 120.05930
_cell_volume 140.69338
_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
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.66667 0.33333 0.00000 1.00000
Pa2 Pa 0.33333 0.66667 0.00000 1.00000
V1 V 0.83766 0.16234 0.50000 1.00000
V2 V 0.16234 0.83766 0.50000 1.00000
V3 V 0.50000 0.50000 0.50000 1.00000
N1 N 0.57569 0.90772 0.27930 1.00000
N2 N 0.76320 0.76320 0.72147 1.00000
N3 N 0.42431 0.09228 0.72070 1.00000
N4 N 0.90772 0.57569 0.27930 1.00000
N5 N 0.23680 0.23680 0.27853 1.00000
N6 N 0.09228 0.42431 0.72070 1.00000
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