Er6SbAs5
Alexandria ALEXAlex-ID: agm006126409 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_8_spg12
ErSb ErAs
2023-08-18 00:11:05.457893
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006126409).
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 agm006126409
data_agm006126409
_cell_length_a 7.14658
_cell_length_b 7.15795
_cell_length_c 7.15245
_cell_angle_alpha 59.97453
_cell_angle_beta 80.38321
_cell_angle_gamma 70.49687
_cell_volume 298.60670
_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
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
As1 As 0.50000 0.16379 0.67243 1.00000
As2 As 1.00000 0.33304 0.33392 1.00000
As3 As 0.50000 0.50000 0.00000 1.00000
As4 As 0.00000 0.66696 0.66608 1.00000
As5 As 0.50000 0.83621 0.32757 1.00000
Er1 Er 0.74421 0.08536 0.34450 1.00000
Er2 Er 0.25579 0.57014 0.34450 1.00000
Er3 Er 0.25444 0.25965 0.00000 1.00000
Er4 Er 0.74556 0.74035 1.00000 1.00000
Er5 Er 0.74421 0.42986 0.65550 1.00000
Er6 Er 0.25579 0.91464 0.65550 1.00000
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