CaVFe(P2O7)2
Alexandria ALEXAlex-ID: agm005253718 · 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_11_spg1
CaV2(P2O7)2 Fe3(P2O7)2 Ca2P2O7 VP2O7
2023-05-08 19:42:15.841262
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253718).
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 agm005253718
data_agm005253718
_cell_length_a 4.99190
_cell_length_b 7.05168
_cell_length_c 8.38075
_cell_angle_alpha 91.04841
_cell_angle_beta 89.84723
_cell_angle_gamma 105.97610
_cell_volume 283.56995
_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
Ca1 Ca 0.68738 0.84134 0.11389 1.00000
V1 V 0.21127 0.72786 0.50178 1.00000
Fe1 Fe 0.79476 0.29151 0.98389 1.00000
P1 P 0.37609 0.49821 0.80337 1.00000
P2 P 0.24775 0.10904 0.22809 1.00000
P3 P 0.75547 0.89467 0.72693 1.00000
P4 P 0.62394 0.49035 0.31815 1.00000
O1 O 0.00794 0.83181 0.67173 1.00000
O2 O 0.13590 0.91704 0.31826 1.00000
O3 O 0.14859 0.47897 0.93035 1.00000
O4 O 0.28300 0.50686 0.63343 1.00000
O5 O 0.45561 0.64542 0.32747 1.00000
O6 O 0.56126 0.91766 0.59391 1.00000
O7 O 0.58141 0.71953 0.84914 1.00000
O8 O 0.41582 0.27637 0.35171 1.00000
O9 O 0.45577 0.08432 0.09779 1.00000
O10 O 0.55153 0.35468 0.82533 1.00000
O11 O 0.72142 0.49769 0.14198 1.00000
O12 O 0.85896 0.52211 0.43673 1.00000
O13 O 0.83690 0.06118 0.85273 1.00000
O14 O 0.99761 0.16657 0.16010 1.00000
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