ScCu(H3Ir)2
Alexandria ALEXAlex-ID: agm004946277 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1061_spg15
ScH6Ir Ir Cu
2022-07-23 14:57:34.269575
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946277).
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 agm004946277
data_agm004946277
_cell_length_a 5.84531
_cell_length_b 5.84531
_cell_length_c 5.13361
_cell_angle_alpha 100.21361
_cell_angle_beta 100.21361
_cell_angle_gamma 96.54792
_cell_volume 167.96122
_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
Sc1 Sc 0.17889 0.82111 0.25000 1.00000
Sc2 Sc 0.82111 0.17889 0.75000 1.00000
Cu1 Cu 0.59428 0.40572 0.25000 1.00000
Cu2 Cu 0.40572 0.59428 0.75000 1.00000
H1 H 0.90742 0.46498 0.13004 1.00000
H2 H 0.53502 0.09258 0.36996 1.00000
H3 H 0.09258 0.53502 0.86996 1.00000
H4 H 0.46498 0.90742 0.63004 1.00000
H5 H 0.13419 0.13793 0.05197 1.00000
H6 H 0.86207 0.86581 0.44803 1.00000
H7 H 0.86581 0.86207 0.94803 1.00000
H8 H 0.13793 0.13419 0.55197 1.00000
H9 H 0.32482 0.50649 0.37306 1.00000
H10 H 0.49351 0.67518 0.12694 1.00000
H11 H 0.67518 0.49351 0.62694 1.00000
H12 H 0.50649 0.32482 0.87306 1.00000
Ir1 Ir 0.32451 0.06601 0.82088 1.00000
Ir2 Ir 0.93399 0.67549 0.67912 1.00000
Ir3 Ir 0.67549 0.93399 0.17912 1.00000
Ir4 Ir 0.06601 0.32451 0.32088 1.00000
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