Pr2CuGeS5
Alexandria ALEXAlex-ID: agm005149378 · 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_198_spg36
Cu5Ge2S7 Pr3CuGeS7 Ge Cu
2023-01-19 13:53:45.790678
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149378).
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 agm005149378
data_agm005149378
_cell_length_a 4.08365
_cell_length_b 8.75646
_cell_length_c 11.17958
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.48435
_cell_volume 388.74338
_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 0.87689 0.75378 0.79671 1.00000
Pr2 Pr 0.11355 0.22710 0.67549 1.00000
Pr3 Pr 0.12311 0.24622 0.29671 1.00000
Pr4 Pr 0.88645 0.77290 0.17549 1.00000
Cu1 Cu 0.75202 0.50403 0.59374 1.00000
Cu2 Cu 0.24798 0.49597 0.09374 1.00000
Ge1 Ge 0.58918 0.17836 0.96737 1.00000
Ge2 Ge 0.41082 0.82164 0.46737 1.00000
S1 S 0.36041 0.72082 0.98916 1.00000
S2 S 0.69245 0.38490 0.82381 1.00000
S3 S 0.50590 0.01180 0.78378 1.00000
S4 S 0.30206 0.60411 0.64227 1.00000
S5 S 0.95729 0.91459 0.55163 1.00000
S6 S 0.63959 0.27918 0.48916 1.00000
S7 S 0.30755 0.61510 0.32381 1.00000
S8 S 0.49410 0.98820 0.28378 1.00000
S9 S 0.69794 0.39589 0.14227 1.00000
S10 S 0.04271 0.08541 0.05163 1.00000
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