Pr5Sb5H2
Alexandria ALEXAlex-ID: agm003374072 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_20_spg12
PrH3 SbH3 PrSb
2022-02-08 17:52:28.151522
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374072).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003374072
data_agm003374072
_cell_length_a 4.38240
_cell_length_b 7.88363
_cell_length_c 12.12571
_cell_angle_alpha 119.26169
_cell_angle_beta 90.00000
_cell_angle_gamma 106.13750
_cell_volume 346.43167
_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 0.09999 0.19998 0.41212 1.00000
Pr2 Pr 0.67818 0.35636 0.78130 1.00000
Pr3 Pr 0.32182 0.64364 0.21870 1.00000
Pr4 Pr 0.90001 0.80002 0.58788 1.00000
Pr5 Pr 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.50000 0.00000 0.50000 1.00000
Sb2 Sb 0.65955 0.31909 0.03475 1.00000
Sb3 Sb 0.69015 0.38029 0.29850 1.00000
Sb4 Sb 0.30985 0.61971 0.70150 1.00000
Sb5 Sb 0.34045 0.68091 0.96525 1.00000
H1 H 0.07745 0.15490 0.75625 1.00000
H2 H 0.92255 0.84510 0.24375 1.00000
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