ThMn(H4Rh)2
Alexandria ALEXAlex-ID: agm007404674 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_22_spg2
ThMn(H3Rh)2 Th(H4Rh)2 Mn4H3
2024-03-26 09:14:34.440837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007404674).
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 agm007404674
data_agm007404674
_cell_length_a 3.89821
_cell_length_b 4.62171
_cell_length_c 7.01790
_cell_angle_alpha 92.34039
_cell_angle_beta 106.14352
_cell_angle_gamma 114.93327
_cell_volume 108.30427
_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
Th1 Th 0.62338 0.56350 0.31409 1.00000
Mn1 Mn 0.96649 0.72902 0.83585 1.00000
H1 H 0.91014 0.16935 0.28243 1.00000
H2 H 0.26003 0.13570 0.01584 1.00000
H3 H 0.33257 0.94819 0.34778 1.00000
H4 H 0.99545 0.54553 0.07634 1.00000
H5 H 0.25039 0.56803 0.56311 1.00000
H6 H 0.52599 0.72543 0.95760 1.00000
H7 H 0.69333 0.38138 0.63454 1.00000
H8 H 0.98474 0.98506 0.61396 1.00000
Rh1 Rh 0.76217 0.12806 0.02740 1.00000
Rh2 Rh 0.47077 0.97248 0.59953 1.00000
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