PmZr(WN3)2
Alexandria ALEXAlex-ID: agm014938539 · 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_13_spg15
Zr3WN6 W2N3 PmWN3
2025-01-21 06:59:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014938539).
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 agm014938539
data_agm014938539
_cell_length_a 6.42532
_cell_length_b 7.51874
_cell_length_c 7.52005
_cell_angle_alpha 79.88543
_cell_angle_beta 70.29841
_cell_angle_gamma 70.28108
_cell_volume 321.18622
_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
Pm1 Pm 0.75002 0.89729 0.10274 1.00000
Pm2 Pm 0.24998 0.10271 0.89726 1.00000
Zr1 Zr 0.75004 0.27017 0.72975 1.00000
Zr2 Zr 0.24996 0.72983 0.27025 1.00000
W1 W 0.67380 0.37246 0.21734 1.00000
W2 W 0.82620 0.78257 0.62753 1.00000
W3 W 0.32620 0.62754 0.78266 1.00000
W4 W 0.17380 0.21743 0.37247 1.00000
N1 N 0.81804 0.22481 0.00469 1.00000
N2 N 0.68200 0.99526 0.77513 1.00000
N3 N 0.18196 0.77519 0.99531 1.00000
N4 N 0.31800 0.00474 0.22487 1.00000
N5 N 0.63603 0.62298 0.14765 1.00000
N6 N 0.86394 0.85222 0.37703 1.00000
N7 N 0.36397 0.37702 0.85235 1.00000
N8 N 0.13606 0.14778 0.62297 1.00000
N9 N 0.84944 0.30748 0.39624 1.00000
N10 N 0.65056 0.60370 0.69254 1.00000
N11 N 0.15056 0.69252 0.60376 1.00000
N12 N 0.34944 0.39630 0.30746 1.00000
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