ZrAg2Se3
Alexandria ALEXAlex-ID: agm005756574 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2983_spg1
Ag2Se ZrSe2
2023-08-25 00:03:18.410503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756574).
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 agm005756574
data_agm005756574
_cell_length_a 7.03632
_cell_length_b 6.98163
_cell_length_c 6.79548
_cell_angle_alpha 95.47558
_cell_angle_beta 96.74212
_cell_angle_gamma 120.69551
_cell_volume 280.31409
_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
Zr1 Zr 0.00548 0.00187 0.04161 1.00000
Zr2 Zr 0.69504 0.33805 0.06997 1.00000
Ag1 Ag 0.79832 0.14425 0.47150 1.00000
Ag2 Ag 0.26220 0.61446 0.68347 1.00000
Ag3 Ag 0.11635 0.95441 0.54037 1.00000
Ag4 Ag 0.52841 0.38467 0.49804 1.00000
Se1 Se 0.66620 0.00140 0.80156 1.00000
Se2 Se 0.08275 0.40448 0.26372 1.00000
Se3 Se 0.91245 0.62233 0.79676 1.00000
Se4 Se 0.31822 0.30268 0.84125 1.00000
Se5 Se 0.37935 0.01053 0.22784 1.00000
Se6 Se 0.73523 0.72086 0.26391 1.00000
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