Pr6Sb5As
Alexandria ALEXAlex-ID: agm006126397 · 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
AB5C6_8_spg12
PrSb PrAs
2023-08-18 11:45:41.747263
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006126397).
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 agm006126397
data_agm006126397
_cell_length_a 7.82412
_cell_length_b 7.82886
_cell_length_c 7.82566
_cell_angle_alpha 59.98650
_cell_angle_beta 80.39244
_cell_angle_gamma 70.50885
_cell_volume 391.28812
_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 0.75635 0.08104 0.32370 1.00000
Pr2 Pr 0.24365 0.59526 0.32370 1.00000
Pr3 Pr 0.24641 0.24141 1.00000 1.00000
Pr4 Pr 0.75359 0.75859 0.00000 1.00000
Pr5 Pr 0.75635 0.40474 0.67630 1.00000
Pr6 Pr 0.24365 0.91896 0.67630 1.00000
Sb1 Sb 0.50000 0.17004 0.65991 1.00000
Sb2 Sb 0.00000 0.33391 0.33217 1.00000
Sb3 Sb 0.50000 0.50000 0.00000 1.00000
Sb4 Sb 1.00000 0.66609 0.66783 1.00000
Sb5 Sb 0.50000 0.82996 0.34009 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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