ScVPb(O2F)2
Alexandria ALEXAlex-ID: agm010870352 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E4_60_spg9
V2Pb2O7 ScOF ScF3
2025-02-28 04:56:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010870352).
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 agm010870352
data_agm010870352
_cell_length_a 6.91219
_cell_length_b 6.91219
_cell_length_c 7.83589
_cell_angle_alpha 69.40820
_cell_angle_beta 110.59180
_cell_angle_gamma 84.86340
_cell_volume 318.21476
_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 0.00274 0.98818 0.99257 1.00000
Sc2 Sc 0.01182 0.99726 0.49257 1.00000
V1 V 0.88315 0.45769 0.05747 1.00000
V2 V 0.54231 0.11685 0.55747 1.00000
Pb1 Pb 0.32429 0.47982 0.01247 1.00000
Pb2 Pb 0.52018 0.67571 0.51247 1.00000
O1 O 0.02946 0.29084 0.99519 1.00000
O2 O 0.45254 0.37856 0.38704 1.00000
O3 O 0.70916 0.97054 0.49519 1.00000
O4 O 0.33192 0.98591 0.53468 1.00000
O5 O 0.89531 0.31720 0.29320 1.00000
O6 O 0.62144 0.54746 0.88704 1.00000
O7 O 0.01409 0.66808 0.03468 1.00000
O8 O 0.68280 0.10469 0.79320 1.00000
F1 F 0.32503 0.87942 0.15954 1.00000
F2 F 0.95084 0.92246 0.24788 1.00000
F3 F 0.12058 0.67497 0.65954 1.00000
F4 F 0.07754 0.04916 0.74788 1.00000
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