CaTcH6
Alexandria ALEXAlex-ID: agm079926366 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_4_spg166
CaH10 Ca2TcH10 Tc4H3
2025-06-25 18:13:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079926366).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm079926366
data_agm079926366
_cell_length_a 3.24888
_cell_length_b 4.10125
_cell_length_c 5.27365
_cell_angle_alpha 67.03433
_cell_angle_beta 89.95747
_cell_angle_gamma 89.99018
_cell_volume 64.69906
_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
Ca1 Ca 0.84349 0.87687 0.98914 1.00000
Tc1 Tc 0.34371 0.56313 0.56171 1.00000
H1 H 0.84366 0.78392 0.57982 1.00000
H2 H 0.34433 0.37776 0.92457 1.00000
H3 H 0.84368 0.38340 0.52275 1.00000
H4 H 0.34346 0.46422 0.28387 1.00000
H5 H 0.34390 0.93625 0.27338 1.00000
H6 H 0.34378 0.11446 0.61477 1.00000
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