NaNdB6O13
Alexandria ALEXAlex-ID: agm005291024 · 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
ABC6D13_2_spg2
Na2B8O13 Nd(BO2)3 Na2O9 NdB5O9
2024-10-20 15:23:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291024).
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 agm005291024
data_agm005291024
_cell_length_a 6.77828
_cell_length_b 7.32738
_cell_length_c 11.94320
_cell_angle_alpha 97.73080
_cell_angle_beta 114.23311
_cell_angle_gamma 91.38367
_cell_volume 533.92620
_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
Na1 Na 0.72863 0.42571 0.55224 1.00000
Na2 Na 0.27137 0.57429 0.44776 1.00000
Nd1 Nd 0.68054 0.74338 0.92304 1.00000
Nd2 Nd 0.31946 0.25662 0.07696 1.00000
B1 B 0.20397 0.74418 0.96085 1.00000
B2 B 0.79603 0.25582 0.03915 1.00000
B3 B 0.51944 0.64427 0.14067 1.00000
B4 B 0.48056 0.35573 0.85933 1.00000
B5 B 0.17596 0.92467 0.15689 1.00000
B6 B 0.82404 0.07533 0.84311 1.00000
B7 B 0.89084 0.80438 0.22598 1.00000
B8 B 0.10916 0.19562 0.77402 1.00000
B9 B 0.73133 0.85917 0.63658 1.00000
B10 B 0.26867 0.14083 0.36342 1.00000
B11 B 0.19585 0.44847 0.67571 1.00000
B12 B 0.80415 0.55153 0.32429 1.00000
O1 O 0.70812 0.93801 0.74372 1.00000
O2 O 0.29188 0.06199 0.25628 1.00000
O3 O 0.23632 0.92162 0.06001 1.00000
O4 O 0.76368 0.07838 0.93999 1.00000
O5 O 0.95114 0.67173 0.31011 1.00000
O6 O 0.04886 0.32827 0.68989 1.00000
O7 O 0.31726 0.59613 0.04731 1.00000
O8 O 0.68274 0.40387 0.95269 1.00000
O9 O 0.01117 0.80542 0.14850 1.00000
O10 O 0.98883 0.19458 0.85150 1.00000
O11 O 0.98257 0.69070 0.88856 1.00000
O12 O 0.01743 0.30930 0.11144 1.00000
O13 O 0.09679 0.06941 0.39556 1.00000
O14 O 0.90321 0.93059 0.60444 1.00000
O15 O 0.66332 0.77192 0.13316 1.00000
O16 O 0.33668 0.22808 0.86684 1.00000
O17 O 0.42110 0.45675 0.76169 1.00000
O18 O 0.57890 0.54325 0.23831 1.00000
O19 O 0.89655 0.99356 0.30048 1.00000
O20 O 0.10345 0.00644 0.69952 1.00000
O21 O 0.32173 0.77788 0.89046 1.00000
O22 O 0.67827 0.22212 0.10954 1.00000
O23 O 0.14406 0.56207 0.59134 1.00000
O24 O 0.85594 0.43793 0.40866 1.00000
O25 O 0.60803 0.72012 0.55691 1.00000
O26 O 0.39197 0.27988 0.44309 1.00000
