Er(B2Ir3)2
Alexandria ALEXAlex-ID: agm003661759 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_23_spg121
BIr2 Er2(B2Ir3)3 BIr
2022-04-08 10:25:15.776927
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661759).
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 agm003661759
data_agm003661759
_cell_length_a 6.13035
_cell_length_b 6.13035
_cell_length_c 6.13035
_cell_angle_alpha 78.36021
_cell_angle_beta 126.93288
_cell_angle_gamma 126.93288
_cell_volume 142.55577
_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 0.00000 0.00000 0.00000 1.00000
B1 B 0.00000 0.20638 0.58125 1.00000
B2 B 0.62513 0.41875 0.41875 1.00000
B3 B 0.00000 0.58125 0.20638 1.00000
B4 B 0.37487 0.79362 0.79362 1.00000
Ir1 Ir 1.00000 0.87787 0.52819 1.00000
Ir2 Ir 1.00000 0.52819 0.87787 1.00000
Ir3 Ir 0.65032 0.12213 0.12213 1.00000
Ir4 Ir 0.50000 0.00000 0.50000 1.00000
Ir5 Ir 0.34968 0.47181 0.47181 1.00000
Ir6 Ir 0.50000 0.50000 0.00000 1.00000
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