PrWI4O15
Alexandria ALEXAlex-ID: agm009033247 · 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
ABC4D15_0_spg4
Pr(IO3)3 WO5 WO3 I2O5
2025-02-01 09:32:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009033247).
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 agm009033247
data_agm009033247
_cell_length_a 7.10760
_cell_length_b 14.31077
_cell_length_c 7.26356
_cell_angle_alpha 90.00000
_cell_angle_beta 114.01257
_cell_angle_gamma 90.00000
_cell_volume 674.87482
_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
Pr1 Pr 0.59069 0.94163 0.94503 1.00000
Pr2 Pr 0.40931 0.44163 0.05497 1.00000
W1 W 0.08338 0.76886 0.28617 1.00000
W2 W 0.91662 0.26886 0.71383 1.00000
I1 I 0.01834 0.52816 0.24434 1.00000
I2 I 0.98166 0.02816 0.75566 1.00000
I3 I 0.25757 0.69541 0.80658 1.00000
I4 I 0.74243 0.19541 0.19342 1.00000
I5 I 0.65193 0.81259 0.45912 1.00000
I6 I 0.34807 0.31259 0.54088 1.00000
I7 I 0.25510 0.03071 0.38137 1.00000
I8 I 0.74490 0.53071 0.61863 1.00000
O1 O 0.90504 0.64935 0.20718 1.00000
O2 O 0.09496 0.14935 0.79282 1.00000
O3 O 0.78130 0.46331 0.13131 1.00000
O4 O 0.21870 0.96331 0.86869 1.00000
O5 O 0.08766 0.52735 0.02612 1.00000
O6 O 0.91234 0.02735 0.97388 1.00000
O7 O 0.26140 0.69060 0.54563 1.00000
O8 O 0.73860 0.19060 0.45437 1.00000
O9 O 0.41804 0.59384 0.90445 1.00000
O10 O 0.58196 0.09384 0.09555 1.00000
O11 O 0.45051 0.78579 0.90009 1.00000
O12 O 0.54949 0.28579 0.09991 1.00000
O13 O 0.91924 0.78592 0.48607 1.00000
O14 O 0.08076 0.28592 0.51393 1.00000
O15 O 0.73632 0.87587 0.69643 1.00000
O16 O 0.26368 0.37587 0.30357 1.00000
O17 O 0.59493 0.91124 0.28510 1.00000
O18 O 0.40507 0.41124 0.71490 1.00000
O19 O 0.01896 0.03106 0.42498 1.00000
O20 O 0.98104 0.53106 0.57502 1.00000
O21 O 0.25312 0.15384 0.30933 1.00000
O22 O 0.74688 0.65384 0.69067 1.00000
O23 O 0.46192 0.03671 0.63301 1.00000
O24 O 0.53808 0.53671 0.36699 1.00000
O25 O 0.26991 0.86795 0.43188 1.00000
O26 O 0.73009 0.36795 0.56812 1.00000
O27 O 0.88795 0.84153 0.11037 1.00000
O28 O 0.11205 0.34153 0.88963 1.00000
O29 O 0.23265 0.72983 0.15211 1.00000
O30 O 0.76735 0.22983 0.84789 1.00000
