TmPa(WN3)2
Alexandria ALEXAlex-ID: agm004980552 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_262_spg15
Pa6WN12 W2N3 TmWN3 WN
2022-07-29 02:02:57.152378
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004980552).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004980552
data_agm004980552
_cell_length_a 6.01273
_cell_length_b 7.08482
_cell_length_c 7.08482
_cell_angle_alpha 82.55735
_cell_angle_beta 77.44800
_cell_angle_gamma 77.44800
_cell_volume 286.47727
_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 0.25000 0.91394 0.08606 1.00000
Tm2 Tm 0.75000 0.08606 0.91394 1.00000
Pa1 Pa 0.25000 0.31436 0.68564 1.00000
Pa2 Pa 0.75000 0.68564 0.31436 1.00000
W1 W 0.23382 0.80117 0.60697 1.00000
W2 W 0.26618 0.39303 0.19883 1.00000
W3 W 0.76618 0.19883 0.39303 1.00000
W4 W 0.73382 0.60697 0.80117 1.00000
N1 N 0.14692 0.00295 0.77369 1.00000
N2 N 0.35308 0.22631 0.99705 1.00000
N3 N 0.85308 0.99705 0.22631 1.00000
N4 N 0.64692 0.77369 0.00295 1.00000
N5 N 0.38587 0.88195 0.36332 1.00000
N6 N 0.11413 0.63668 0.11805 1.00000
N7 N 0.61413 0.11805 0.63668 1.00000
N8 N 0.88587 0.36332 0.88195 1.00000
N9 N 0.98554 0.66971 0.59968 1.00000
N10 N 0.51446 0.40032 0.33029 1.00000
N11 N 0.01446 0.33029 0.40032 1.00000
N12 N 0.48554 0.59968 0.66971 1.00000
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