HoMg(H3Ir)2
Alexandria ALEXAlex-ID: agm007998741 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1245_spg15
Mg3H5Ir2 HoH3Ir HoH6Ir MgIr3
2024-03-21 07:11:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007998741).
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 agm007998741
data_agm007998741
_cell_length_a 7.02871
_cell_length_b 7.02871
_cell_length_c 4.42475
_cell_angle_alpha 89.99613
_cell_angle_beta 89.99613
_cell_angle_gamma 118.20339
_cell_volume 192.64234
_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
Ho1 Ho 0.33184 0.66816 0.75000 1.00000
Ho2 Ho 0.66816 0.33184 0.25000 1.00000
Mg1 Mg 0.91424 0.08576 0.75000 1.00000
Mg2 Mg 0.08576 0.91424 0.25000 1.00000
H1 H 0.37428 0.00704 0.00160 1.00000
H2 H 0.99296 0.62572 0.49840 1.00000
H3 H 0.62572 0.99296 0.99840 1.00000
H4 H 0.00704 0.37428 0.50160 1.00000
H5 H 0.36366 0.36361 0.99987 1.00000
H6 H 0.63639 0.63634 0.50013 1.00000
H7 H 0.63634 0.63639 0.00013 1.00000
H8 H 0.36361 0.36366 0.49987 1.00000
H9 H 0.37423 0.00707 0.49797 1.00000
H10 H 0.99293 0.62577 0.00203 1.00000
H11 H 0.62577 0.99293 0.50203 1.00000
H12 H 0.00707 0.37423 0.99797 1.00000
Ir1 Ir 0.14881 0.32392 0.24985 1.00000
Ir2 Ir 0.67608 0.85119 0.25015 1.00000
Ir3 Ir 0.85119 0.67608 0.75015 1.00000
Ir4 Ir 0.32392 0.14881 0.74985 1.00000
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