ThTa2(VN2)3
Alexandria ALEXAlex-ID: agm034743673 · 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_125_spg2
ThTaN3 TaN V2N VN
2024-10-22 17:28:43.404980
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034743673).
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 agm034743673
data_agm034743673
_cell_length_a 6.68499
_cell_length_b 6.68499
_cell_length_c 6.81450
_cell_angle_alpha 80.29717
_cell_angle_beta 80.29717
_cell_angle_gamma 27.56903
_cell_volume 138.80479
_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
Th1 Th 0.50000 0.50000 0.50000 1.00000
Ta1 Ta 0.16830 0.16830 0.15211 1.00000
Ta2 Ta 0.83170 0.83170 0.84789 1.00000
V1 V 0.50000 0.50000 0.00000 1.00000
V2 V 0.16271 0.16271 0.74937 1.00000
V3 V 0.83729 0.83729 0.25063 1.00000
N1 N 0.68602 0.68602 0.35356 1.00000
N2 N 0.33889 0.33889 0.07580 1.00000
N3 N 0.31398 0.31398 0.64644 1.00000
N4 N 0.99852 0.99852 0.78263 1.00000
N5 N 0.00148 0.00148 0.21737 1.00000
N6 N 0.66111 0.66111 0.92420 1.00000
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