CsVP2Se7
Alexandria ALEXAlex-ID: agm013204077 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_19_spg5
Cs3P4Se9 V2Se9 VSe2 PSe
2024-12-09 09:41:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013204077).
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
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# CIF generated by HEAS from Alexandria entry agm013204077
data_agm013204077
_cell_length_a 6.92579
_cell_length_b 6.92579
_cell_length_c 7.35273
_cell_angle_alpha 84.24271
_cell_angle_beta 95.75729
_cell_angle_gamma 83.86890
_cell_volume 346.69478
_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
Cs1 Cs 0.91416 0.91416 0.00000 1.00000
V1 V 0.50033 0.50033 0.50000 1.00000
P1 P 0.94565 0.34387 0.42492 1.00000
P2 P 0.34387 0.94565 0.57508 1.00000
Se1 Se 0.00615 0.00615 0.50000 1.00000
Se2 Se 0.45935 0.18615 0.71124 1.00000
Se3 Se 0.67405 0.37070 0.23387 1.00000
Se4 Se 0.37070 0.67405 0.76613 1.00000
Se5 Se 0.47625 0.84286 0.33307 1.00000
Se6 Se 0.84286 0.47625 0.66693 1.00000
Se7 Se 0.18615 0.45935 0.28876 1.00000
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