Ca2UZnS5
Alexandria ALEXAlex-ID: agm005158924 · 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_221_spg36
US2 CaS ZnS
2023-01-19 13:53:09.295265
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158924).
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 agm005158924
data_agm005158924
_cell_length_a 3.91362
_cell_length_b 8.72485
_cell_length_c 12.10993
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.96055
_cell_volume 402.96840
_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
Ca1 Ca 0.88022 0.76043 0.81846 1.00000
Ca2 Ca 0.10227 0.20454 0.67699 1.00000
Ca3 Ca 0.11978 0.23957 0.31846 1.00000
Ca4 Ca 0.89773 0.79546 0.17699 1.00000
U1 U 0.79172 0.58344 0.52098 1.00000
U2 U 0.20828 0.41656 0.02098 1.00000
Zn1 Zn 0.55449 0.10899 0.94096 1.00000
Zn2 Zn 0.44551 0.89101 0.44096 1.00000
S1 S 0.36340 0.72681 0.00490 1.00000
S2 S 0.69250 0.38500 0.86813 1.00000
S3 S 0.49797 0.99593 0.77154 1.00000
S4 S 0.28844 0.57688 0.67366 1.00000
S5 S 0.94866 0.89732 0.54836 1.00000
S6 S 0.63660 0.27319 0.50490 1.00000
S7 S 0.30750 0.61500 0.36813 1.00000
S8 S 0.50203 0.00407 0.27154 1.00000
S9 S 0.71156 0.42312 0.17366 1.00000
S10 S 0.05134 0.10268 0.04836 1.00000
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