Th3(HI)2
Alexandria ALEXAlex-ID: agm006246993 · 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_1729_spg14
Th(HI)2 Th
2024-02-22 16:31:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006246993).
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 agm006246993
data_agm006246993
_cell_length_a 8.57209
_cell_length_b 6.30380
_cell_length_c 6.69542
_cell_angle_alpha 68.85114
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 337.42996
_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
Th1 Th 0.36812 0.42846 0.75510 1.00000
Th2 Th 0.86812 0.57154 0.74490 1.00000
Th3 Th 0.63188 0.57154 0.24490 1.00000
Th4 Th 0.13188 0.42846 0.25510 1.00000
Th5 Th 0.00000 0.00000 0.00000 1.00000
Th6 Th 0.50000 0.00000 0.50000 1.00000
H1 H 0.89163 0.63054 0.07916 1.00000
H2 H 0.39163 0.36946 0.42084 1.00000
H3 H 0.10837 0.36946 0.92084 1.00000
H4 H 0.60837 0.63054 0.57916 1.00000
I1 I 0.15618 0.83218 0.45532 1.00000
I2 I 0.65618 0.16782 0.04468 1.00000
I3 I 0.84382 0.16782 0.54468 1.00000
I4 I 0.34382 0.83218 0.95532 1.00000
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