Ti(PdO3)2
Alexandria ALEXAlex-ID: agm005755315 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2189_spg12
PdO2 TiO2
2023-07-09 02:46:17.142223
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755315).
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 agm005755315
data_agm005755315
_cell_length_a 3.06073
_cell_length_b 6.15199
_cell_length_c 6.84685
_cell_angle_alpha 102.96124
_cell_angle_beta 102.91551
_cell_angle_gamma 90.00000
_cell_volume 122.28932
_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
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Pd1 Pd 0.83487 0.66759 0.66974 1.00000
Pd2 Pd 0.16513 0.33241 0.33026 1.00000
O1 O 0.34719 0.89057 0.69438 1.00000
O2 O 0.00842 0.21237 0.01683 1.00000
O3 O 0.67840 0.55593 0.35680 1.00000
O4 O 0.99158 0.78763 0.98317 1.00000
O5 O 0.65281 0.10943 0.30562 1.00000
O6 O 0.32160 0.44407 0.64320 1.00000
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