VCo(H4Ir)2
Alexandria ALEXAlex-ID: agm007165350 · 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
ABC2D8_227_spg1
VCo4H5 VH2 VIr3 H2
2025-05-27 09:01:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007165350).
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 agm007165350
data_agm007165350
_cell_length_a 4.53468
_cell_length_b 5.02316
_cell_length_c 4.87521
_cell_angle_alpha 86.57774
_cell_angle_beta 62.24401
_cell_angle_gamma 63.13147
_cell_volume 86.04906
_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
V1 V 0.50000 0.50000 0.50000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.46474 0.83804 0.70895 1.00000
H2 H 0.20885 0.27943 0.80405 1.00000
H3 H 0.53526 0.16196 0.29105 1.00000
H4 H 0.98837 0.83814 0.70902 1.00000
H5 H 0.01163 0.16186 0.29098 1.00000
H6 H 0.70932 0.27922 0.80387 1.00000
H7 H 0.29068 0.72078 0.19613 1.00000
H8 H 0.79115 0.72057 0.19595 1.00000
Ir1 Ir 0.78452 0.59134 0.83961 1.00000
Ir2 Ir 0.21548 0.40866 0.16039 1.00000
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