MgVFe(P2O7)2
Alexandria ALEXAlex-ID: agm005222045 · 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_9_spg1
Mg2P2O7 Mg(PO3)2 VPO4 VP2O7 Fe3(P2O7)2
2023-05-08 19:34:00.943337
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222045).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005222045
data_agm005222045
_cell_length_a 5.03692
_cell_length_b 7.11590
_cell_length_c 8.23078
_cell_angle_alpha 89.85132
_cell_angle_beta 92.67125
_cell_angle_gamma 106.48761
_cell_volume 282.55405
_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
Mg1 Mg 0.27313 0.05877 0.85570 1.00000
V1 V 0.21399 0.72165 0.48257 1.00000
Fe1 Fe 0.81387 0.29436 0.01576 1.00000
P1 P 0.36974 0.49679 0.79881 1.00000
P2 P 0.25336 0.11013 0.23663 1.00000
P3 P 0.77813 0.87329 0.72106 1.00000
P4 P 0.60480 0.50569 0.30240 1.00000
O1 O 0.07027 0.85239 0.68229 1.00000
O2 O 0.19605 0.93239 0.35219 1.00000
O3 O 0.15927 0.49041 0.92284 1.00000
O4 O 0.25737 0.52074 0.62343 1.00000
O5 O 0.37312 0.60755 0.31458 1.00000
O6 O 0.59027 0.88729 0.57550 1.00000
O7 O 0.62668 0.69211 0.83082 1.00000
O8 O 0.46526 0.27704 0.34861 1.00000
O9 O 0.40457 0.07442 0.08558 1.00000
O10 O 0.49835 0.32446 0.80572 1.00000
O11 O 0.70890 0.51390 0.13387 1.00000
O12 O 0.82996 0.57716 0.43929 1.00000
O13 O 0.85363 0.05144 0.83790 1.00000
O14 O 0.99267 0.16564 0.19287 1.00000
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