K2VCrO5
Alexandria ALEXAlex-ID: agm005151111 · 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_360_spg36
K4V2O7 Cr2O3
2023-01-17 15:42:18.962777
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151111).
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 agm005151111
data_agm005151111
_cell_length_a 3.25914
_cell_length_b 6.33765
_cell_length_c 13.06708
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.89957
_cell_volume 260.82994
_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 0.82093 0.64185 0.78547 1.00000
K2 K 0.07364 0.14728 0.67248 1.00000
K3 K 0.17907 0.35815 0.28547 1.00000
K4 K 0.92636 0.85272 0.17248 1.00000
V1 V 0.52330 0.04659 0.94762 1.00000
V2 V 0.47670 0.95341 0.44762 1.00000
Cr1 Cr 0.77828 0.55655 0.52810 1.00000
Cr2 Cr 0.22172 0.44345 0.02810 1.00000
O1 O 0.38784 0.77568 0.99869 1.00000
O2 O 0.68258 0.36515 0.93229 1.00000
O3 O 0.49580 0.99159 0.82026 1.00000
O4 O 0.27445 0.54890 0.62428 1.00000
O5 O 0.94475 0.88950 0.51478 1.00000
O6 O 0.61216 0.22432 0.49869 1.00000
O7 O 0.31742 0.63485 0.43229 1.00000
O8 O 0.50420 0.00841 0.32026 1.00000
O9 O 0.72555 0.45110 0.12428 1.00000
O10 O 0.05525 0.11050 0.01478 1.00000
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