KRb2Mn3As4ClO14
Alexandria ALEXAlex-ID: agm010327342 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3E4F14_3_spg13
KMn6As7O24 Rb2MnAs2O7 K2MnAs2O7 RbMn3As3O11 RbCl
2024-07-24 11:22:45.659333
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010327342).
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 agm010327342
data_agm010327342
_cell_length_a 5.58739
_cell_length_b 8.20805
_cell_length_c 19.64631
_cell_angle_alpha 79.65839
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 886.37339
_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 0.14521 0.50000 0.25000 1.00000
K2 K 0.85479 0.50000 0.75000 1.00000
Rb1 Rb 0.20617 0.90786 0.41377 1.00000
Rb2 Rb 0.20617 0.09214 0.08623 1.00000
Rb3 Rb 0.79383 0.09214 0.58623 1.00000
Rb4 Rb 0.79383 0.90786 0.91377 1.00000
Mn1 Mn 0.20722 0.40179 0.45524 1.00000
Mn2 Mn 0.20722 0.59821 0.04476 1.00000
Mn3 Mn 0.79278 0.59821 0.54476 1.00000
Mn4 Mn 0.79278 0.40179 0.95524 1.00000
Mn5 Mn 0.69574 0.00000 0.25000 1.00000
Mn6 Mn 0.30426 0.00000 0.75000 1.00000
As1 As 0.72098 0.21791 0.39705 1.00000
As2 As 0.72098 0.78209 0.10295 1.00000
As3 As 0.27902 0.78209 0.60295 1.00000
As4 As 0.27902 0.21791 0.89705 1.00000
As5 As 0.67942 0.59910 0.36787 1.00000
As6 As 0.67942 0.40090 0.13213 1.00000
As7 As 0.32058 0.40090 0.63213 1.00000
As8 As 0.32058 0.59910 0.86787 1.00000
Cl1 Cl 0.23420 0.00000 0.25000 1.00000
Cl2 Cl 0.76580 0.00000 0.75000 1.00000
O1 O 0.49590 0.23363 0.45391 1.00000
O2 O 0.49590 0.76637 0.04609 1.00000
O3 O 0.50410 0.76637 0.54609 1.00000
O4 O 0.50410 0.23363 0.95391 1.00000
O5 O 0.99109 0.20708 0.43807 1.00000
O6 O 0.99109 0.79292 0.06193 1.00000
O7 O 0.00891 0.79292 0.56193 1.00000
O8 O 0.00891 0.20708 0.93807 1.00000
O9 O 0.68804 0.06190 0.35224 1.00000
O10 O 0.68804 0.93810 0.14776 1.00000
O11 O 0.31196 0.93810 0.64776 1.00000
O12 O 0.31196 0.06190 0.85224 1.00000
O13 O 0.86044 0.57734 0.44062 1.00000
O14 O 0.86044 0.42266 0.05938 1.00000
O15 O 0.13956 0.42266 0.55938 1.00000
O16 O 0.13956 0.57734 0.94062 1.00000
O17 O 0.77394 0.74676 0.30285 1.00000
O18 O 0.77394 0.25324 0.19715 1.00000
O19 O 0.22606 0.25324 0.69715 1.00000
O20 O 0.22606 0.74676 0.80285 1.00000
O21 O 0.37991 0.59412 0.38611 1.00000
O22 O 0.37991 0.40588 0.11389 1.00000
O23 O 0.62009 0.40588 0.61389 1.00000
O24 O 0.62009 0.59412 0.88611 1.00000
O25 O 0.73359 0.41055 0.33387 1.00000
O26 O 0.73359 0.58945 0.16613 1.00000
O27 O 0.26641 0.58945 0.66613 1.00000
O28 O 0.26641 0.41055 0.83387 1.00000
