AcTb(H3Ir)2
Alexandria ALEXAlex-ID: agm004946641 · 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_882_spg15
AcH6Ir AcH4Ir TbH2 TbIr2
2022-07-23 14:36:23.107523
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946641).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004946641
data_agm004946641
_cell_length_a 6.27479
_cell_length_b 6.27479
_cell_length_c 6.63440
_cell_angle_alpha 103.63866
_cell_angle_beta 103.63866
_cell_angle_gamma 102.48746
_cell_volume 236.25236
_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
Ac1 Ac 0.14605 0.85395 0.25000 1.00000
Ac2 Ac 0.85395 0.14605 0.75000 1.00000
Tb1 Tb 0.59421 0.40579 0.25000 1.00000
Tb2 Tb 0.40579 0.59421 0.75000 1.00000
H1 H 0.91202 0.43181 0.11885 1.00000
H2 H 0.56819 0.08798 0.38115 1.00000
H3 H 0.08798 0.56819 0.88115 1.00000
H4 H 0.43181 0.91202 0.61885 1.00000
H5 H 0.23030 0.16859 0.01696 1.00000
H6 H 0.83141 0.76970 0.48304 1.00000
H7 H 0.76970 0.83141 0.98304 1.00000
H8 H 0.16859 0.23030 0.51696 1.00000
H9 H 0.31148 0.53579 0.37746 1.00000
H10 H 0.46421 0.68852 0.12254 1.00000
H11 H 0.68852 0.46421 0.62254 1.00000
H12 H 0.53579 0.31148 0.87746 1.00000
Ir1 Ir 0.33355 0.05310 0.81580 1.00000
Ir2 Ir 0.94690 0.66645 0.68420 1.00000
Ir3 Ir 0.66645 0.94690 0.18420 1.00000
Ir4 Ir 0.05310 0.33355 0.31580 1.00000
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