Na2VIn(P2O7)2
Alexandria ALEXAlex-ID: agm011229524 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E14_1_spg4
NaInP2O7 NaVP2O7
2024-12-05 17:36:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011229524).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm011229524
data_agm011229524
_cell_length_a 7.51172
_cell_length_b 8.22626
_cell_length_c 9.84056
_cell_angle_alpha 90.00000
_cell_angle_beta 111.89332
_cell_angle_gamma 90.00000
_cell_volume 564.22620
_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
Na1 Na 0.21727 0.53241 0.46698 1.00000
Na2 Na 0.78273 0.03241 0.53302 1.00000
Na3 Na 0.78710 0.47357 0.04055 1.00000
Na4 Na 0.21290 0.97357 0.95945 1.00000
V1 V 0.24270 0.99324 0.49848 1.00000
V2 V 0.75730 0.49324 0.50152 1.00000
In1 In 0.75770 0.00478 0.00022 1.00000
In2 In 0.24230 0.50478 0.99978 1.00000
P1 P 0.56672 0.24797 0.70270 1.00000
P2 P 0.43328 0.74797 0.29730 1.00000
P3 P 0.41921 0.75857 0.78833 1.00000
P4 P 0.58079 0.25857 0.21167 1.00000
P5 P 0.16777 0.28358 0.69747 1.00000
P6 P 0.83223 0.78358 0.30253 1.00000
P7 P 0.82097 0.70880 0.79524 1.00000
P8 P 0.17903 0.20880 0.20476 1.00000
O1 O 0.02805 0.40842 0.59944 1.00000
O2 O 0.97195 0.90842 0.40056 1.00000
O3 O 0.95102 0.58463 0.90100 1.00000
O4 O 0.04898 0.08463 0.09900 1.00000
O5 O 0.36668 0.34236 0.68146 1.00000
O6 O 0.63332 0.84236 0.31854 1.00000
O7 O 0.61745 0.66307 0.81074 1.00000
O8 O 0.38255 0.16307 0.18926 1.00000
O9 O 0.67296 0.36635 0.64342 1.00000
O10 O 0.32704 0.86635 0.35658 1.00000
O11 O 0.30195 0.63998 0.83760 1.00000
O12 O 0.69805 0.13998 0.16240 1.00000
O13 O 0.19244 0.28814 0.85912 1.00000
O14 O 0.80756 0.78814 0.14088 1.00000
O15 O 0.80042 0.69275 0.63539 1.00000
O16 O 0.19958 0.19275 0.36461 1.00000
O17 O 0.67375 0.22237 0.86767 1.00000
O18 O 0.32625 0.72237 0.13233 1.00000
O19 O 0.31924 0.79201 0.62409 1.00000
O20 O 0.68076 0.29201 0.37591 1.00000
O21 O 0.51300 0.08888 0.61397 1.00000
O22 O 0.48700 0.58888 0.38603 1.00000
O23 O 0.47077 0.91282 0.88322 1.00000
O24 O 0.52923 0.41282 0.11678 1.00000
O25 O 0.12764 0.10910 0.63790 1.00000
O26 O 0.87236 0.60910 0.36210 1.00000
O27 O 0.86860 0.88621 0.84649 1.00000
O28 O 0.13140 0.38621 0.15351 1.00000
