Na3UTi2V2O12
Alexandria ALEXAlex-ID: agm010742963 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
Na2U2O7 NaV2O4 Na2UO4 Na2Ti6O13
2024-05-10 07:48:05.264757
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010742963).
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 agm010742963
data_agm010742963
_cell_length_a 5.40751
_cell_length_b 5.40751
_cell_length_c 7.76938
_cell_angle_alpha 89.97627
_cell_angle_beta 89.97627
_cell_angle_gamma 89.15752
_cell_volume 227.16145
_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 0.01143 0.98857 0.50000 1.00000
Na2 Na 0.48785 0.51215 0.50000 1.00000
Na3 Na 0.47286 0.52714 0.00000 1.00000
U1 U 0.97518 0.02482 0.00000 1.00000
Ti1 Ti 0.49480 0.02056 0.26549 1.00000
Ti2 Ti 0.97944 0.50520 0.73451 1.00000
V1 V 0.98813 0.50318 0.25136 1.00000
V2 V 0.49682 0.01187 0.74864 1.00000
O1 O 0.71982 0.69393 0.24028 1.00000
O2 O 0.69835 0.69838 0.75667 1.00000
O3 O 0.30162 0.30165 0.24333 1.00000
O4 O 0.30607 0.28018 0.75972 1.00000
O5 O 0.46498 0.96794 0.49738 1.00000
O6 O 0.98158 0.42295 0.99935 1.00000
O7 O 0.57705 0.01842 0.00065 1.00000
O8 O 0.03206 0.53502 0.50262 1.00000
O9 O 0.81682 0.18316 0.26563 1.00000
O10 O 0.19371 0.81540 0.18979 1.00000
O11 O 0.81684 0.18318 0.73437 1.00000
O12 O 0.18460 0.80629 0.81021 1.00000
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