Er(BH2)4
Alexandria ALEXAlex-ID: agm098299348 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_820_spg1
ErB12 ErB4 Er(BH4)3
2025-04-29 18:24:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098299348).
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
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# CIF generated by HEAS from Alexandria entry agm098299348
data_agm098299348
_cell_length_a 4.00733
_cell_length_b 4.75473
_cell_length_c 7.23600
_cell_angle_alpha 126.85869
_cell_angle_beta 77.48534
_cell_angle_gamma 101.42148
_cell_volume 107.28418
_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
Er1 Er 0.40537 0.99116 0.00572 1.00000
B1 B 0.78590 0.71065 0.11295 1.00000
B2 B 0.46668 0.48837 0.53339 1.00000
B3 B 0.01516 0.39532 0.01340 1.00000
B4 B 0.55014 0.00071 0.35700 1.00000
H1 H 0.70340 0.30867 0.50782 1.00000
H2 H 0.35657 0.46327 0.37852 1.00000
H3 H 0.29359 0.92764 0.44510 1.00000
H4 H 0.13151 0.15643 0.81934 1.00000
H5 H 0.80184 0.87731 0.35808 1.00000
H6 H 0.22398 0.50654 0.67457 1.00000
H7 H 0.09965 0.41653 0.17609 1.00000
H8 H 0.66622 0.75740 0.61801 1.00000
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