K2RbVO4
Alexandria ALEXAlex-ID: agm087881663 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_1924_spg64
Rb3VO4 K3VO4
2025-03-24 09:10:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm087881663).
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 agm087881663
data_agm087881663
_cell_length_a 6.35450
_cell_length_b 15.83541
_cell_length_c 8.54157
_cell_angle_alpha 90.00000
_cell_angle_beta 132.21840
_cell_angle_gamma 90.00000
_cell_volume 636.53958
_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
K1 K 0.61341 0.34493 0.80617 1.00000
K2 K 0.38659 0.65507 0.19383 1.00000
K3 K 0.38659 0.84493 0.69383 1.00000
K4 K 0.61341 0.15507 0.30617 1.00000
K5 K 0.87955 0.74978 0.19114 1.00000
K6 K 0.12045 0.25022 0.80886 1.00000
K7 K 0.12045 0.24978 0.30886 1.00000
K8 K 0.87955 0.75022 0.69114 1.00000
Rb1 Rb 0.00107 0.00008 0.74640 1.00000
Rb2 Rb 0.99893 0.99992 0.25360 1.00000
Rb3 Rb 0.99893 0.50008 0.75360 1.00000
Rb4 Rb 0.00107 0.49992 0.24640 1.00000
V1 V 0.51826 0.38618 0.25872 1.00000
V2 V 0.48174 0.61382 0.74128 1.00000
V3 V 0.48174 0.88618 0.24128 1.00000
V4 V 0.51826 0.11382 0.75872 1.00000
O1 O 0.67464 0.15636 0.66875 1.00000
O2 O 0.32536 0.84364 0.33125 1.00000
O3 O 0.32536 0.65636 0.83125 1.00000
O4 O 0.67464 0.34364 0.16875 1.00000
O5 O 0.44010 0.50430 0.72044 1.00000
O6 O 0.55990 0.49570 0.27956 1.00000
O7 O 0.55990 0.00430 0.77956 1.00000
O8 O 0.44010 0.99570 0.22044 1.00000
O9 O 0.84382 0.85876 0.42339 1.00000
O10 O 0.15618 0.14124 0.57661 1.00000
O11 O 0.15618 0.35876 0.07661 1.00000
O12 O 0.84382 0.64124 0.92339 1.00000
O13 O 0.32974 0.84376 0.99581 1.00000
O14 O 0.67026 0.15624 0.00419 1.00000
O15 O 0.67026 0.34376 0.50419 1.00000
O16 O 0.32974 0.65624 0.49581 1.00000
