Ba2V2FeHO9
Alexandria ALEXAlex-ID: agm005237248 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2E9_34_spg11
Ba2V2FeHO9
2023-05-14 03:27:31.038235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237248).
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 agm005237248
data_agm005237248
_cell_length_a 6.26771
_cell_length_b 7.98904
_cell_length_c 9.29854
_cell_angle_alpha 67.25529
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 429.39833
_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
Ba1 Ba 0.75000 0.67860 0.41054 1.00000
Ba2 Ba 0.25000 0.32140 0.58946 1.00000
Ba3 Ba 0.75000 0.26167 0.24757 1.00000
Ba4 Ba 0.25000 0.73833 0.75243 1.00000
V1 V 0.25000 0.95315 0.33397 1.00000
V2 V 0.75000 0.04685 0.66603 1.00000
V3 V 0.75000 0.43561 0.82869 1.00000
V4 V 0.25000 0.56439 0.17131 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.75000 0.72872 0.02180 1.00000
H2 H 0.25000 0.27128 0.97820 1.00000
O1 O 0.48714 0.99571 0.21834 1.00000
O2 O 0.98714 0.00429 0.78166 1.00000
O3 O 0.51286 0.00429 0.78166 1.00000
O4 O 0.01286 0.99571 0.21834 1.00000
O5 O 0.53055 0.49935 0.70842 1.00000
O6 O 0.03055 0.50065 0.29158 1.00000
O7 O 0.46945 0.50065 0.29158 1.00000
O8 O 0.96945 0.49935 0.70842 1.00000
O9 O 0.75000 0.19002 0.95144 1.00000
O10 O 0.25000 0.80998 0.04856 1.00000
O11 O 0.25000 0.73011 0.45772 1.00000
O12 O 0.75000 0.26989 0.54228 1.00000
O13 O 0.75000 0.82336 0.06718 1.00000
O14 O 0.25000 0.17664 0.93282 1.00000
O15 O 0.25000 0.07780 0.44685 1.00000
O16 O 0.75000 0.92220 0.55315 1.00000
O17 O 0.75000 0.54923 0.95192 1.00000
O18 O 0.25000 0.45077 0.04808 1.00000
