VZnCo(P2O7)2
Alexandria ALEXAlex-ID: agm011024132 · 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
ABCD4E14_10_spg1
VP2O7 Zn2P2O7 Co(PO3)2 Co3(PO4)2
2024-04-09 12:23:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011024132).
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 agm011024132
data_agm011024132
_cell_length_a 4.89859
_cell_length_b 6.87268
_cell_length_c 8.45772
_cell_angle_alpha 88.72154
_cell_angle_beta 86.76011
_cell_angle_gamma 73.35038
_cell_volume 272.36158
_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
V1 V 0.19924 0.28183 0.48497 1.00000
Zn1 Zn 0.18049 0.31298 0.88422 1.00000
Co1 Co 0.79900 0.74662 0.01811 1.00000
P1 P 0.38088 0.49971 0.18314 1.00000
P2 P 0.21791 0.92063 0.76537 1.00000
P3 P 0.78301 0.10984 0.27821 1.00000
P4 P 0.61659 0.50649 0.68871 1.00000
O1 O 0.05288 0.17032 0.31867 1.00000
O2 O 0.12876 0.08265 0.63355 1.00000
O3 O 0.15253 0.49239 0.06518 1.00000
O4 O 0.26058 0.49881 0.35662 1.00000
O5 O 0.37652 0.39780 0.68156 1.00000
O6 O 0.58440 0.11937 0.42773 1.00000
O7 O 0.61948 0.28363 0.15601 1.00000
O8 O 0.47037 0.74566 0.67836 1.00000
O9 O 0.34804 0.01653 0.89490 1.00000
O10 O 0.50576 0.67196 0.15142 1.00000
O11 O 0.76443 0.46197 0.84607 1.00000
O12 O 0.81832 0.46206 0.54172 1.00000
O13 O 0.86805 0.91558 0.18902 1.00000
O14 O 0.98392 0.83108 0.82302 1.00000
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