Mn3V2TcN6
Alexandria ALEXAlex-ID: agm040944360 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
MnN VN TcN
2024-10-15 04:14:50.575489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040944360).
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 agm040944360
data_agm040944360
_cell_length_a 5.00264
_cell_length_b 5.20852
_cell_length_c 5.10276
_cell_angle_alpha 70.91655
_cell_angle_beta 60.63071
_cell_angle_gamma 80.26783
_cell_volume 109.49700
_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
Mn1 Mn 0.32804 0.50488 0.82284 1.00000
Mn2 Mn 0.67196 0.49512 0.17716 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
V1 V 0.65225 0.98227 0.70745 1.00000
V2 V 0.34775 0.01773 0.29255 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
N1 N 0.34117 0.73732 0.09704 1.00000
N2 N 0.00100 0.25381 0.25651 1.00000
N3 N 0.65883 0.26268 0.90296 1.00000
N4 N 0.65300 0.75714 0.42806 1.00000
N5 N 0.99900 0.74619 0.74349 1.00000
N6 N 0.34700 0.24286 0.57194 1.00000
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