Ta2Tc3H2
Alexandria ALEXAlex-ID: agm006249054 · 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_2448_spg14
TaTcH6 Tc4H3 TaTc
2024-02-21 00:38:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006249054).
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 agm006249054
data_agm006249054
_cell_length_a 4.58599
_cell_length_b 5.32121
_cell_length_c 7.22141
_cell_angle_alpha 75.72092
_cell_angle_beta 89.94419
_cell_angle_gamma 89.98236
_cell_volume 170.77964
_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
Ta1 Ta 0.01884 0.80374 0.39532 1.00000
Ta2 Ta 0.51919 0.69629 0.10477 1.00000
Ta3 Ta 0.98116 0.19626 0.60468 1.00000
Ta4 Ta 0.48081 0.30371 0.89523 1.00000
Tc1 Tc 0.51013 0.09165 0.27170 1.00000
Tc2 Tc 0.01076 0.40861 0.22814 1.00000
Tc3 Tc 0.48987 0.90835 0.72830 1.00000
Tc4 Tc 0.98924 0.59139 0.77186 1.00000
Tc5 Tc 0.00000 0.00000 0.00000 1.00000
Tc6 Tc 0.50000 0.50000 0.50000 1.00000
H1 H 0.88834 0.33551 0.99298 1.00000
H2 H 0.38901 0.16433 0.50745 1.00000
H3 H 0.11166 0.66449 0.00702 1.00000
H4 H 0.61099 0.83567 0.49255 1.00000
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