K2ZrGeO5
Alexandria ALEXAlex-ID: agm005149195 · 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_292_spg36
K2GeO3 K2ZrGe2O7 K4Zr5O12
2023-01-17 13:48:27.691486
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149195).
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 agm005149195
data_agm005149195
_cell_length_a 3.26174
_cell_length_b 7.90404
_cell_length_c 12.34903
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.90759
_cell_volume 311.51920
_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
K1 K 0.86151 0.72302 0.83033 1.00000
K2 K 0.07769 0.15538 0.64662 1.00000
K3 K 0.13849 0.27698 0.33033 1.00000
K4 K 0.92231 0.84462 0.14662 1.00000
Zr1 Zr 0.78121 0.56241 0.54748 1.00000
Zr2 Zr 0.21879 0.43759 0.04748 1.00000
Ge1 Ge 0.56705 0.13409 0.91823 1.00000
Ge2 Ge 0.43295 0.86591 0.41823 1.00000
O1 O 0.33776 0.67551 0.01088 1.00000
O2 O 0.68236 0.36472 0.92428 1.00000
O3 O 0.50994 0.01987 0.80109 1.00000
O4 O 0.29459 0.58918 0.64864 1.00000
O5 O 0.94689 0.89378 0.49641 1.00000
O6 O 0.66224 0.32449 0.51088 1.00000
O7 O 0.31764 0.63528 0.42428 1.00000
O8 O 0.49006 0.98013 0.30109 1.00000
O9 O 0.70541 0.41082 0.14864 1.00000
O10 O 0.05311 0.10622 0.99641 1.00000
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