Cs4VI8
Alexandria ALEXAlex-ID: agm097870140 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_714_spg12
Cs3V2I9 CsI3 CsI
2025-06-19 20:11:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097870140).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097870140
data_agm097870140
_cell_length_a 4.99678
_cell_length_b 12.08288
_cell_length_c 13.96713
_cell_angle_alpha 63.79286
_cell_angle_beta 90.00660
_cell_angle_gamma 90.00260
_cell_volume 756.58718
_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 0.96152 0.20270 0.82700 1.00000
Cs2 Cs 0.96100 0.43056 0.09235 1.00000
Cs3 Cs 0.96221 0.59139 0.45505 1.00000
Cs4 Cs 0.96105 0.11477 0.49006 1.00000
V1 V 0.46206 0.80944 0.04269 1.00000
I1 I 0.46186 0.02143 0.05493 1.00000
I2 I 0.46170 0.59296 0.22114 1.00000
I3 I 0.46154 0.64722 0.66379 1.00000
I4 I 0.46144 0.29900 0.58631 1.00000
I5 I 0.46145 0.87143 0.46106 1.00000
I6 I 0.46095 0.19385 0.26892 1.00000
I7 I 0.46124 0.41604 0.88143 1.00000
I8 I 0.96198 0.80921 0.95528 1.00000
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