La2VTcN5
Alexandria ALEXAlex-ID: agm005164040 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_200_spg36
La2V2N5 LaTcN2 N2
2023-01-17 01:47:43.659991
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164040).
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 agm005164040
data_agm005164040
_cell_length_a 3.42428
_cell_length_b 7.25195
_cell_length_c 10.06047
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.65610
_cell_volume 242.76576
_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
La1 La 0.86592 0.73185 0.80737 1.00000
La2 La 0.12144 0.24289 0.68371 1.00000
La3 La 0.13408 0.26815 0.30737 1.00000
La4 La 0.87856 0.75711 0.18371 1.00000
V1 V 0.55935 0.11871 0.95048 1.00000
V2 V 0.44065 0.88129 0.45048 1.00000
Tc1 Tc 0.79055 0.58109 0.52387 1.00000
Tc2 Tc 0.20945 0.41891 0.02387 1.00000
N1 N 0.34318 0.68636 0.00837 1.00000
N2 N 0.68225 0.36450 0.88160 1.00000
N3 N 0.50093 0.00186 0.79703 1.00000
N4 N 0.29715 0.59430 0.64148 1.00000
N5 N 0.95645 0.91290 0.53006 1.00000
N6 N 0.65682 0.31364 0.50837 1.00000
N7 N 0.31775 0.63550 0.38160 1.00000
N8 N 0.49907 0.99814 0.29703 1.00000
N9 N 0.70285 0.40570 0.14148 1.00000
N10 N 0.04355 0.08710 0.03006 1.00000
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