Ba2UZnS5
Alexandria ALEXAlex-ID: agm005158937 · 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_211_spg36
Ba5(US4)3 Ba2ZnS3 U2S3 ZnS
2023-01-19 13:53:36.550827
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158937).
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 agm005158937
data_agm005158937
_cell_length_a 4.12731
_cell_length_b 9.28816
_cell_length_c 12.91987
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.83718
_cell_volume 482.90491
_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
Ba1 Ba 0.87596 0.75192 0.82164 1.00000
Ba2 Ba 0.11311 0.22622 0.68910 1.00000
Ba3 Ba 0.12404 0.24808 0.32164 1.00000
Ba4 Ba 0.88689 0.77378 0.18910 1.00000
U1 U 0.79790 0.59580 0.51914 1.00000
U2 U 0.20210 0.40420 0.01914 1.00000
Zn1 Zn 0.55810 0.11619 0.93690 1.00000
Zn2 Zn 0.44190 0.88381 0.43690 1.00000
S1 S 0.34720 0.69441 0.00814 1.00000
S2 S 0.69079 0.38157 0.87771 1.00000
S3 S 0.50031 0.00062 0.78035 1.00000
S4 S 0.29319 0.58638 0.65693 1.00000
S5 S 0.94702 0.89404 0.53405 1.00000
S6 S 0.65280 0.30559 0.50814 1.00000
S7 S 0.30921 0.61843 0.37771 1.00000
S8 S 0.49969 0.99938 0.28035 1.00000
S9 S 0.70681 0.41362 0.15693 1.00000
S10 S 0.05298 0.10596 0.03405 1.00000
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