VCdFe(P2O7)2
Alexandria ALEXAlex-ID: agm011018451 · 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_13_spg1
VP2O7 Fe3(P2O7)2 V2Cd5(P2O7)4 V2Cd(P2O7)2
2024-04-09 12:29:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011018451).
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 agm011018451
data_agm011018451
_cell_length_a 4.92478
_cell_length_b 7.06970
_cell_length_c 8.36282
_cell_angle_alpha 90.19134
_cell_angle_beta 89.72711
_cell_angle_gamma 72.73046
_cell_volume 278.03299
_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 0.21226 0.28013 0.48852 1.00000
Cd1 Cd 0.21267 0.28326 0.89968 1.00000
Fe1 Fe 0.76911 0.75073 0.00746 1.00000
P1 P 0.38045 0.51244 0.19274 1.00000
P2 P 0.21954 0.90088 0.76701 1.00000
P3 P 0.77006 0.11709 0.26598 1.00000
P4 P 0.61565 0.51306 0.68553 1.00000
O1 O 0.03259 0.18002 0.30590 1.00000
O2 O 0.12851 0.09364 0.67127 1.00000
O3 O 0.14378 0.53690 0.06345 1.00000
O4 O 0.27339 0.50863 0.36132 1.00000
O5 O 0.41293 0.38137 0.68172 1.00000
O6 O 0.58794 0.10478 0.41126 1.00000
O7 O 0.57824 0.28859 0.14400 1.00000
O8 O 0.42608 0.73816 0.65260 1.00000
O9 O 0.40008 0.94061 0.91085 1.00000
O10 O 0.55044 0.65660 0.16858 1.00000
O11 O 0.73901 0.50934 0.85609 1.00000
O12 O 0.83555 0.46642 0.55429 1.00000
O13 O 0.84823 0.93644 0.15667 1.00000
O14 O 0.97465 0.82882 0.82164 1.00000
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