Ba10Ca4Ho(MoO6)5
Alexandria ALEXAlex-ID: agm011122005 · 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
AB4C5D10E30_4_spg2
Ba2CaMoO6 Ba2HoMoO6
2024-07-30 04:44:45.485862
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011122005).
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 agm011122005
data_agm011122005
_cell_length_a 5.99395
_cell_length_b 6.00747
_cell_length_c 24.75626
_cell_angle_alpha 89.68405
_cell_angle_beta 97.07917
_cell_angle_gamma 119.68425
_cell_volume 766.95070
_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 0.99453 0.25030 0.24979 1.00000
Ba2 Ba 0.40074 0.44871 0.84954 1.00000
Ba3 Ba 0.79801 0.64978 0.45010 1.00000
Ba4 Ba 0.19949 0.84834 0.05047 1.00000
Ba5 Ba 0.60039 0.04928 0.65016 1.00000
Ba6 Ba 0.59926 0.55129 0.15046 1.00000
Ba7 Ba 0.00547 0.74970 0.75021 1.00000
Ba8 Ba 0.39961 0.95072 0.34984 1.00000
Ba9 Ba 0.80051 0.15166 0.94953 1.00000
Ba10 Ba 0.20199 0.35022 0.54990 1.00000
Ca1 Ca 0.29736 0.89895 0.19985 1.00000
Ca2 Ca 0.09893 0.30012 0.39997 1.00000
Ca3 Ca 0.90107 0.69988 0.60003 1.00000
Ca4 Ca 0.70264 0.10105 0.80015 1.00000
Ho1 Ho 0.50000 0.50000 0.00000 1.00000
Mo1 Mo 0.89994 0.19970 0.10036 1.00000
Mo2 Mo 0.30214 0.39972 0.69998 1.00000
Mo3 Mo 0.69786 0.60028 0.30002 1.00000
Mo4 Mo 0.10006 0.80030 0.89964 1.00000
Mo5 Mo 0.50000 0.00000 0.50000 1.00000
O1 O 0.52341 0.27518 0.25560 1.00000
O2 O 0.92726 0.47099 0.85603 1.00000
O3 O 0.32707 0.67488 0.45561 1.00000
O4 O 0.71493 0.86314 0.05386 1.00000
O5 O 0.12910 0.07445 0.65562 1.00000
O6 O 0.07274 0.52901 0.14397 1.00000
O7 O 0.47659 0.72482 0.74440 1.00000
O8 O 0.87090 0.92555 0.34438 1.00000
O9 O 0.28507 0.13686 0.94614 1.00000
O10 O 0.67293 0.32512 0.54439 1.00000
O11 O 0.44795 0.44447 0.35168 1.00000
O12 O 0.24967 0.84314 0.55158 1.00000
O13 O 0.05181 0.24268 0.75157 1.00000
O14 O 0.83451 0.64514 0.95234 1.00000
O15 O 0.63862 0.04719 0.15032 1.00000
O16 O 0.94819 0.75732 0.24843 1.00000
O17 O 0.75033 0.15686 0.44842 1.00000
O18 O 0.55205 0.55553 0.64832 1.00000
O19 O 0.36138 0.95281 0.84968 1.00000
O20 O 0.16549 0.35486 0.04766 1.00000
O21 O 0.92452 0.49327 0.34130 1.00000
O22 O 0.72686 0.89366 0.54154 1.00000
O23 O 0.52843 0.29286 0.74167 1.00000
O24 O 0.31760 0.68504 0.94516 1.00000
O25 O 0.11594 0.08779 0.14134 1.00000
O26 O 0.68240 0.31496 0.05484 1.00000
O27 O 0.47157 0.70714 0.25833 1.00000
O28 O 0.27314 0.10634 0.45846 1.00000
O29 O 0.07548 0.50673 0.65870 1.00000
O30 O 0.88406 0.91221 0.85866 1.00000
