Pa2VNiS5
Alexandria ALEXAlex-ID: agm005158573 · 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_211_spg36
Pa2S3 Pa6Ni3S14 V5S4 VNi3
2023-01-19 13:53:17.339136
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158573).
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 agm005158573
data_agm005158573
_cell_length_a 3.71065
_cell_length_b 7.93737
_cell_length_c 11.11237
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.51770
_cell_volume 318.22376
_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
Pa1 Pa 0.88888 0.77777 0.84311 1.00000
Pa2 Pa 0.12286 0.24571 0.70055 1.00000
Pa3 Pa 0.11112 0.22223 0.34311 1.00000
Pa4 Pa 0.87714 0.75429 0.20055 1.00000
V1 V 0.82242 0.64484 0.52395 1.00000
V2 V 0.17758 0.35516 0.02395 1.00000
Ni1 Ni 0.55828 0.11655 0.92556 1.00000
Ni2 Ni 0.44172 0.88345 0.42556 1.00000
S1 S 0.33842 0.67685 0.01963 1.00000
S2 S 0.69719 0.39438 0.86866 1.00000
S3 S 0.49856 0.99712 0.74977 1.00000
S4 S 0.30638 0.61276 0.67211 1.00000
S5 S 0.98350 0.96700 0.52063 1.00000
S6 S 0.66158 0.32315 0.51963 1.00000
S7 S 0.30281 0.60562 0.36866 1.00000
S8 S 0.50144 0.00288 0.24977 1.00000
S9 S 0.69362 0.38724 0.17211 1.00000
S10 S 0.01650 0.03300 0.02063 1.00000
获取直接链接