KPr3Ti3CoO12
Alexandria ALEXAlex-ID: agm010465644 · 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
ABC3D3E12_21_spg1
Pr2Ti2O7 Pr2TiO5 K2Ti2O5 CoO
2024-05-04 17:28:14.410836
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010465644).
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 agm010465644
data_agm010465644
_cell_length_a 5.53308
_cell_length_b 5.66507
_cell_length_c 7.88706
_cell_angle_alpha 90.08740
_cell_angle_beta 89.96416
_cell_angle_gamma 89.87975
_cell_volume 247.22129
_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 0.49680 0.48391 0.24428 1.00000
Pr1 Pr 0.01191 0.94826 0.23842 1.00000
Pr2 Pr 0.50795 0.54822 0.76155 1.00000
Pr3 Pr 0.99475 0.04149 0.75696 1.00000
Ti1 Ti 0.49666 0.01867 0.50185 1.00000
Ti2 Ti 0.00748 0.51056 0.49616 1.00000
Ti3 Ti 0.49881 0.00776 0.00790 1.00000
Co1 Co 0.00321 0.49511 0.00135 1.00000
O1 O 0.57490 0.00113 0.25288 1.00000
O2 O 0.95907 0.52352 0.26332 1.00000
O3 O 0.43146 0.99080 0.74410 1.00000
O4 O 0.08325 0.46478 0.73868 1.00000
O5 O 0.77568 0.79396 0.95867 1.00000
O6 O 0.71339 0.27261 0.54660 1.00000
O7 O 0.20458 0.19416 0.46485 1.00000
O8 O 0.28223 0.73819 0.01403 1.00000
O9 O 0.20785 0.19312 0.03121 1.00000
O10 O 0.26783 0.72759 0.48148 1.00000
O11 O 0.77482 0.77436 0.54753 1.00000
O12 O 0.70734 0.27179 0.94817 1.00000
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