Ba3Mn16O32
Alexandria ALEXAlex-ID: agm008079477 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B16C32_0_spg2
BaMn6O12 BaMnO3 Mn2O3
2024-10-01 13:03:12.420520
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008079477).
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 agm008079477
data_agm008079477
_cell_length_a 8.28129
_cell_length_b 8.49995
_cell_length_c 10.37794
_cell_angle_alpha 64.49416
_cell_angle_beta 66.44351
_cell_angle_gamma 74.49100
_cell_volume 600.34829
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.69175 0.69235 0.30609 1.00000
Ba3 Ba 0.30825 0.30765 0.69391 1.00000
Mn1 Mn 0.93436 0.22713 0.24712 1.00000
Mn2 Mn 0.87820 0.19895 0.61431 1.00000
Mn3 Mn 0.37304 0.05118 0.13399 1.00000
Mn4 Mn 0.81492 0.51995 0.00082 1.00000
Mn5 Mn 0.56205 0.26966 0.25240 1.00000
Mn6 Mn 0.31338 0.02123 0.50352 1.00000
Mn7 Mn 0.62770 0.29856 0.88699 1.00000
Mn8 Mn 0.87497 0.54830 0.63770 1.00000
Mn9 Mn 0.12503 0.45170 0.36230 1.00000
Mn10 Mn 0.37230 0.70144 0.11301 1.00000
Mn11 Mn 0.18508 0.48005 0.99918 1.00000
Mn12 Mn 0.68662 0.97877 0.49648 1.00000
Mn13 Mn 0.43795 0.73034 0.74760 1.00000
Mn14 Mn 0.62696 0.94882 0.86601 1.00000
Mn15 Mn 0.12180 0.80105 0.38569 1.00000
Mn16 Mn 0.06564 0.77287 0.75288 1.00000
O1 O 0.84215 0.13352 0.46404 1.00000
O2 O 0.76296 0.07991 0.26882 1.00000
O3 O 0.63231 0.04491 0.02124 1.00000
O4 O 0.88530 0.29803 0.77216 1.00000
O5 O 0.62451 0.20063 0.73667 1.00000
O6 O 0.87120 0.45036 0.48611 1.00000
O7 O 0.48776 0.16533 0.47777 1.00000
O8 O 0.73647 0.41311 0.22740 1.00000
O9 O 0.40757 0.11099 0.28558 1.00000
O10 O 0.65999 0.36092 0.03369 1.00000
O11 O 0.11749 0.03686 0.23053 1.00000
O12 O 0.98499 0.66725 0.98187 1.00000
O13 O 0.91242 0.61481 0.78195 1.00000
O14 O 0.37180 0.28825 0.98208 1.00000
O15 O 0.86672 0.78398 0.48416 1.00000
O16 O 0.62225 0.53603 0.73815 1.00000
O17 O 0.13328 0.21602 0.51584 1.00000
O18 O 0.62820 0.71175 0.01792 1.00000
O19 O 0.37775 0.46397 0.26185 1.00000
O20 O 0.08758 0.38519 0.21805 1.00000
O21 O 0.01501 0.33275 0.01813 1.00000
O22 O 0.88251 0.96314 0.76947 1.00000
O23 O 0.59243 0.88901 0.71442 1.00000
O24 O 0.34001 0.63908 0.96631 1.00000
O25 O 0.26353 0.58689 0.77260 1.00000
O26 O 0.51224 0.83467 0.52223 1.00000
O27 O 0.12880 0.54964 0.51389 1.00000
O28 O 0.37549 0.79937 0.26333 1.00000
O29 O 0.11470 0.70197 0.22784 1.00000
O30 O 0.36769 0.95509 0.97876 1.00000
O31 O 0.23704 0.92009 0.73118 1.00000
O32 O 0.15785 0.86648 0.53596 1.00000
