Pr3(TeH)2
Alexandria ALEXAlex-ID: agm003305142 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_337_spg71
PrTe PrH2
2022-02-03 15:50:27.541006
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003305142).
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 agm003305142
data_agm003305142
_cell_length_a 4.24075
_cell_length_b 4.65558
_cell_length_c 9.24703
_cell_angle_alpha 104.61001
_cell_angle_beta 103.32133
_cell_angle_gamma 89.94811
_cell_volume 171.59127
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.62672 0.62615 0.25205 1.00000
Pr3 Pr 0.37328 0.37385 0.74795 1.00000
Te1 Te 0.82047 0.82116 0.64261 1.00000
Te2 Te 0.17953 0.17884 0.35739 1.00000
H1 H 0.49978 0.25675 0.99984 1.00000
H2 H 0.50022 0.74325 0.00016 1.00000
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