Zr5Tl2ReH
Alexandria ALEXAlex-ID: agm007052051 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_337_spg36
Zr21Re25 Zr3TlH Zr3Tl Tl
2024-03-06 10:35:08.159397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007052051).
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 agm007052051
data_agm007052051
_cell_length_a 9.33835
_cell_length_b 9.33835
_cell_length_c 11.71873
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 158.59279
_cell_volume 372.99802
_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
Zr1 Zr 0.18415 0.81585 0.96682 1.00000
Zr2 Zr 0.81736 0.18264 0.08096 1.00000
Zr3 Zr 0.03510 0.96490 0.29943 1.00000
Zr4 Zr 0.23004 0.76996 0.30451 1.00000
Zr5 Zr 0.51364 0.48636 0.54207 1.00000
Zr6 Zr 0.81585 0.18415 0.46682 1.00000
Zr7 Zr 0.18264 0.81736 0.58096 1.00000
Zr8 Zr 0.96490 0.03510 0.79943 1.00000
Zr9 Zr 0.76996 0.23004 0.80451 1.00000
Zr10 Zr 0.48636 0.51364 0.04207 1.00000
Tl1 Tl 0.63624 0.36376 0.15347 1.00000
Tl2 Tl 0.39730 0.60270 0.28779 1.00000
Tl3 Tl 0.36376 0.63624 0.65347 1.00000
Tl4 Tl 0.60270 0.39730 0.78779 1.00000
Re1 Re 0.63432 0.36568 0.41302 1.00000
Re2 Re 0.36568 0.63432 0.91302 1.00000
H1 H 0.99986 0.00014 0.12797 1.00000
H2 H 0.00014 0.99986 0.62797 1.00000
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