Na4VCr(WO6)2
Alexandria ALEXAlex-ID: agm011300962 · 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
ABC2D4E12_3_spg1
Cr2WO6 Na2W2O7 Na3V3Cr2O12 Na2WO4
2024-05-15 00:00:51.195440
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011300962).
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 agm011300962
data_agm011300962
_cell_length_a 5.46054
_cell_length_b 5.50919
_cell_length_c 7.69629
_cell_angle_alpha 89.49897
_cell_angle_beta 89.98744
_cell_angle_gamma 89.91626
_cell_volume 231.51951
_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 0.99761 0.47635 0.75490 1.00000
Na2 Na 0.50260 0.97827 0.22354 1.00000
Na3 Na 0.99897 0.47600 0.22354 1.00000
Na4 Na 0.49977 0.98721 0.75825 1.00000
V1 V 0.49845 0.45821 0.48475 1.00000
Cr1 Cr 0.99934 0.99925 0.00002 1.00000
W1 W 0.00550 0.96640 0.49882 1.00000
W2 W 0.49596 0.49853 0.98439 1.00000
O1 O 0.70973 0.22116 0.52953 1.00000
O2 O 0.94021 0.00735 0.25827 1.00000
O3 O 0.72596 0.76193 0.97491 1.00000
O4 O 0.78619 0.71279 0.53111 1.00000
O5 O 0.23605 0.72485 0.02981 1.00000
O6 O 0.55880 0.49476 0.25952 1.00000
O7 O 0.43996 0.50476 0.74088 1.00000
O8 O 0.76213 0.27245 0.97147 1.00000
O9 O 0.22458 0.28753 0.46846 1.00000
O10 O 0.27434 0.23521 0.02814 1.00000
O11 O 0.05610 0.01199 0.74105 1.00000
O12 O 0.28775 0.78260 0.46743 1.00000
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