Re3(Tc2Mo)2
Alexandria ALEXAlex-ID: agm005658314 · 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
A2B3C4_279_spg15
ReTc3 Re24Mo5 ReMo3
2023-06-27 12:20:20.649151
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658314).
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 agm005658314
data_agm005658314
_cell_length_a 4.94292
_cell_length_b 7.61102
_cell_length_c 7.61106
_cell_angle_alpha 80.82672
_cell_angle_beta 80.34927
_cell_angle_gamma 80.34902
_cell_volume 275.73416
_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
Re1 Re 0.96018 0.30010 0.83958 1.00000
Re2 Re 0.53983 0.16042 0.69990 1.00000
Re3 Re 0.03982 0.69990 0.16042 1.00000
Re4 Re 0.46017 0.83958 0.30010 1.00000
Re5 Re 0.75000 0.50867 0.49132 1.00000
Re6 Re 0.25000 0.49133 0.50868 1.00000
Tc1 Tc 0.52415 0.15097 0.05054 1.00000
Tc2 Tc 0.97586 0.94946 0.84903 1.00000
Tc3 Tc 0.47585 0.84903 0.94946 1.00000
Tc4 Tc 0.02414 0.05054 0.15097 1.00000
Tc5 Tc 0.10901 0.35824 0.20166 1.00000
Tc6 Tc 0.39099 0.79834 0.64176 1.00000
Tc7 Tc 0.89099 0.64176 0.79834 1.00000
Tc8 Tc 0.60901 0.20166 0.35824 1.00000
Mo1 Mo 0.59108 0.52006 0.15042 1.00000
Mo2 Mo 0.90892 0.84958 0.47994 1.00000
Mo3 Mo 0.40892 0.47995 0.84958 1.00000
Mo4 Mo 0.09108 0.15042 0.52006 1.00000
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