Pa2VCoS5
Alexandria ALEXAlex-ID: agm005159792 · 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
V3S4 VCo3 PaS2 Co
2023-01-19 13:53:34.086866
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159792).
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 agm005159792
data_agm005159792
_cell_length_a 3.68505
_cell_length_b 7.91575
_cell_length_c 11.07903
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.46002
_cell_volume 314.29729
_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 0.88872 0.77744 0.84253 1.00000
Pa2 Pa 0.12209 0.24417 0.70153 1.00000
Pa3 Pa 0.11128 0.22256 0.34253 1.00000
Pa4 Pa 0.87791 0.75583 0.20153 1.00000
V1 V 0.82374 0.64748 0.51736 1.00000
V2 V 0.17626 0.35252 0.01736 1.00000
Co1 Co 0.56064 0.12128 0.92647 1.00000
Co2 Co 0.43936 0.87872 0.42647 1.00000
S1 S 0.33821 0.67642 0.01970 1.00000
S2 S 0.69552 0.39104 0.87121 1.00000
S3 S 0.49864 0.99729 0.75321 1.00000
S4 S 0.30633 0.61266 0.67100 1.00000
S5 S 0.98168 0.96336 0.52096 1.00000
S6 S 0.66179 0.32358 0.51970 1.00000
S7 S 0.30448 0.60896 0.37121 1.00000
S8 S 0.50136 0.00271 0.25321 1.00000
S9 S 0.69367 0.38734 0.17100 1.00000
S10 S 0.01832 0.03664 0.02096 1.00000
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