NaSm(BH4)4
Alexandria ALEXAlex-ID: agm006753443 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D16_0_spg63
Sm(BH4)3 NaBH4
2024-10-26 20:13:38.833423
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006753443).
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 agm006753443
data_agm006753443
_cell_length_a 7.41315
_cell_length_b 7.41315
_cell_length_c 8.94841
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.66429
_cell_volume 463.07919
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.50000 0.50000 0.50000 1.00000
Sm1 Sm 0.85542 0.14458 0.25000 1.00000
Sm2 Sm 0.14458 0.85542 0.75000 1.00000
B1 B 0.73372 0.26628 0.47850 1.00000
B2 B 0.26628 0.73372 0.97850 1.00000
B3 B 0.26628 0.73372 0.52150 1.00000
B4 B 0.73372 0.26628 0.02150 1.00000
B5 B 0.22015 0.27202 0.25000 1.00000
B6 B 0.77985 0.72798 0.75000 1.00000
B7 B 0.27202 0.22015 0.75000 1.00000
B8 B 0.72798 0.77985 0.25000 1.00000
H1 H 0.83209 0.16791 0.51477 1.00000
H2 H 0.16791 0.83209 0.01477 1.00000
H3 H 0.16791 0.83209 0.48523 1.00000
H4 H 0.83209 0.16791 0.98523 1.00000
H5 H 0.83458 0.39991 0.39970 1.00000
H6 H 0.16542 0.60009 0.89970 1.00000
H7 H 0.39991 0.83458 0.60030 1.00000
H8 H 0.60009 0.16542 0.10030 1.00000
H9 H 0.16542 0.60009 0.60030 1.00000
H10 H 0.83458 0.39991 0.10030 1.00000
H11 H 0.60009 0.16542 0.39970 1.00000
H12 H 0.39991 0.83458 0.89970 1.00000
H13 H 0.67734 0.32266 0.58969 1.00000
H14 H 0.32266 0.67734 0.08969 1.00000
H15 H 0.32266 0.67734 0.41031 1.00000
H16 H 0.67734 0.32266 0.91031 1.00000
H17 H 0.16024 0.17143 0.36167 1.00000
H18 H 0.83976 0.82857 0.86167 1.00000
H19 H 0.17143 0.16024 0.63833 1.00000
H20 H 0.82857 0.83976 0.13833 1.00000
H21 H 0.83976 0.82857 0.63833 1.00000
H22 H 0.16024 0.17143 0.13833 1.00000
H23 H 0.82857 0.83976 0.36167 1.00000
H24 H 0.17143 0.16024 0.86167 1.00000
H25 H 0.39337 0.33696 0.25000 1.00000
H26 H 0.60663 0.66304 0.75000 1.00000
H27 H 0.33696 0.39337 0.75000 1.00000
H28 H 0.66304 0.60663 0.25000 1.00000
H29 H 0.14921 0.40121 0.25000 1.00000
H30 H 0.85079 0.59879 0.75000 1.00000
H31 H 0.40121 0.14921 0.75000 1.00000
H32 H 0.59879 0.85079 0.25000 1.00000
