Pr2UCuS5
Alexandria ALEXAlex-ID: agm005157908 · 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_217_spg36
Pr2US5 Cu
2023-01-19 13:53:09.751258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157908).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005157908
data_agm005157908
_cell_length_a 3.89703
_cell_length_b 8.50383
_cell_length_c 12.13805
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.24607
_cell_volume 391.54848
_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 0.88210 0.76421 0.84549 1.00000
Pr2 Pr 0.11524 0.23048 0.69329 1.00000
Pr3 Pr 0.11790 0.23579 0.34549 1.00000
Pr4 Pr 0.88476 0.76952 0.19329 1.00000
U1 U 0.81924 0.63848 0.52711 1.00000
U2 U 0.18076 0.36152 0.02711 1.00000
Cu1 Cu 0.54943 0.09885 0.92087 1.00000
Cu2 Cu 0.45057 0.90115 0.42087 1.00000
S1 S 0.34528 0.69055 0.02046 1.00000
S2 S 0.68618 0.37237 0.86541 1.00000
S3 S 0.49269 0.98538 0.75148 1.00000
S4 S 0.30075 0.60151 0.68573 1.00000
S5 S 0.98051 0.96102 0.51413 1.00000
S6 S 0.65472 0.30945 0.52046 1.00000
S7 S 0.31382 0.62763 0.36541 1.00000
S8 S 0.50731 0.01462 0.25148 1.00000
S9 S 0.69925 0.39849 0.18573 1.00000
S10 S 0.01949 0.03898 0.01413 1.00000
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