MnV2HPb2O9
Alexandria ALEXAlex-ID: agm005262986 · 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
V2Pb2O7 Mn2O3 H2O
2023-05-14 03:56:22.613464
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262986).
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 agm005262986
data_agm005262986
_cell_length_a 6.37973
_cell_length_b 7.77982
_cell_length_c 8.75371
_cell_angle_alpha 70.08464
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 408.49133
_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
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
V1 V 0.75000 0.03254 0.66449 1.00000
V2 V 0.25000 0.96746 0.33551 1.00000
V3 V 0.75000 0.44807 0.82786 1.00000
V4 V 0.25000 0.55193 0.17214 1.00000
H1 H 0.75000 0.73481 0.02997 1.00000
H2 H 0.25000 0.26519 0.97003 1.00000
Pb1 Pb 0.75000 0.27610 0.25086 1.00000
Pb2 Pb 0.25000 0.72390 0.74914 1.00000
Pb3 Pb 0.75000 0.65700 0.43225 1.00000
Pb4 Pb 0.25000 0.34300 0.56775 1.00000
O1 O 0.75000 0.83641 0.07736 1.00000
O2 O 0.25000 0.16359 0.92264 1.00000
O3 O 0.52002 0.97317 0.78806 1.00000
O4 O 0.02002 0.02683 0.21194 1.00000
O5 O 0.47998 0.02683 0.21194 1.00000
O6 O 0.97998 0.97317 0.78806 1.00000
O7 O 0.75000 0.91510 0.53262 1.00000
O8 O 0.25000 0.08490 0.46738 1.00000
O9 O 0.75000 0.26085 0.54793 1.00000
O10 O 0.25000 0.73915 0.45207 1.00000
O11 O 0.75000 0.54813 0.97469 1.00000
O12 O 0.25000 0.45187 0.02531 1.00000
O13 O 0.75000 0.21020 0.93168 1.00000
O14 O 0.25000 0.78980 0.06832 1.00000
O15 O 0.53188 0.51991 0.69780 1.00000
O16 O 0.03188 0.48009 0.30220 1.00000
O17 O 0.46812 0.48009 0.30220 1.00000
O18 O 0.96812 0.51991 0.69780 1.00000
