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Alexandria ALEXAlex-ID: agm017258217 · 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
ABC3_536_spg15
ScWN3
2025-01-22 21:45:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017258217).
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 agm017258217
data_agm017258217
_cell_length_a 7.28277
_cell_length_b 7.28277
_cell_length_c 6.02029
_cell_angle_alpha 71.59665
_cell_angle_beta 108.40335
_cell_angle_gamma 100.53462
_cell_volume 286.25425
_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
Sc1 Sc 0.09153 0.09153 0.75000 1.00000
Sc2 Sc 0.90847 0.90847 0.25000 1.00000
Sc3 Sc 0.73328 0.73328 0.75000 1.00000
Sc4 Sc 0.26672 0.26672 0.25000 1.00000
W1 W 0.20217 0.61936 0.79684 1.00000
W2 W 0.61936 0.20217 0.70316 1.00000
W3 W 0.79783 0.38064 0.20316 1.00000
W4 W 0.38064 0.79783 0.29684 1.00000
N1 N 0.00396 0.78978 0.65661 1.00000
N2 N 0.78978 0.00396 0.84339 1.00000
N3 N 0.99604 0.21022 0.34339 1.00000
N4 N 0.21022 0.99604 0.15661 1.00000
N5 N 0.11840 0.36675 0.82318 1.00000
N6 N 0.36675 0.11840 0.67682 1.00000
N7 N 0.88160 0.63325 0.17682 1.00000
N8 N 0.63325 0.88160 0.32318 1.00000
N9 N 0.40274 0.68706 0.62973 1.00000
N10 N 0.68706 0.40274 0.87027 1.00000
N11 N 0.59726 0.31294 0.37027 1.00000
N12 N 0.31294 0.59726 0.12973 1.00000
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