Pa2Tc3H2
Alexandria ALEXAlex-ID: agm006262121 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_124_spg14
PaTc2 Tc PaH3
2024-02-21 00:40:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006262121).
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 agm006262121
data_agm006262121
_cell_length_a 5.29963
_cell_length_b 5.37763
_cell_length_c 8.22024
_cell_angle_alpha 61.89845
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 206.65497
_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
Pa1 Pa 0.99205 0.36141 0.88088 1.00000
Pa2 Pa 0.49205 0.63859 0.61912 1.00000
Pa3 Pa 0.00795 0.63859 0.11912 1.00000
Pa4 Pa 0.50795 0.36141 0.38088 1.00000
Tc1 Tc 0.27115 0.99985 0.74354 1.00000
Tc2 Tc 0.77115 0.00015 0.75646 1.00000
Tc3 Tc 0.72885 0.00015 0.25646 1.00000
Tc4 Tc 0.22885 0.99985 0.24354 1.00000
Tc5 Tc 0.00000 0.50000 0.50000 1.00000
Tc6 Tc 0.50000 0.50000 0.00000 1.00000
H1 H 0.01317 0.11352 0.56335 1.00000
H2 H 0.51317 0.88648 0.93665 1.00000
H3 H 0.98683 0.88648 0.43665 1.00000
H4 H 0.48683 0.11352 0.06335 1.00000
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