TiP3WO12
Alexandria ALEXAlex-ID: agm003242517 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D12_0_spg161
TiP3WO12
2021-12-26 17:30:29.672381
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242517).
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 agm003242517
data_agm003242517
_cell_length_a 8.87609
_cell_length_b 8.87609
_cell_length_c 8.87609
_cell_angle_alpha 58.81608
_cell_angle_beta 58.81608
_cell_angle_gamma 58.81608
_cell_volume 481.11285
_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
Ti1 Ti 0.14062 0.14062 0.14062 1.00000
Ti2 Ti 0.64062 0.64062 0.64062 1.00000
P1 P 0.03097 0.46204 0.75405 1.00000
P2 P 0.46204 0.75405 0.03097 1.00000
P3 P 0.75405 0.03097 0.46204 1.00000
P4 P 0.25405 0.96204 0.53097 1.00000
P5 P 0.53097 0.25405 0.96204 1.00000
P6 P 0.96204 0.53097 0.25405 1.00000
W1 W 0.35776 0.35776 0.35776 1.00000
W2 W 0.85776 0.85776 0.85776 1.00000
O1 O 0.13270 0.51037 0.28075 1.00000
O2 O 0.28075 0.13270 0.51037 1.00000
O3 O 0.05972 0.28730 0.92564 1.00000
O4 O 0.51037 0.28075 0.13270 1.00000
O5 O 0.01037 0.63270 0.78075 1.00000
O6 O 0.21178 0.43610 0.58133 1.00000
O7 O 0.28730 0.92564 0.05972 1.00000
O8 O 0.43610 0.58133 0.21178 1.00000
O9 O 0.22133 0.99823 0.36104 1.00000
O10 O 0.58133 0.21178 0.43610 1.00000
O11 O 0.08133 0.93610 0.71178 1.00000
O12 O 0.36104 0.22133 0.99823 1.00000
O13 O 0.63270 0.78075 0.01037 1.00000
O14 O 0.92564 0.05972 0.28730 1.00000
O15 O 0.42564 0.78730 0.55972 1.00000
O16 O 0.78075 0.01037 0.63270 1.00000
O17 O 0.55972 0.42564 0.78730 1.00000
O18 O 0.71178 0.08133 0.93610 1.00000
O19 O 0.78730 0.55972 0.42564 1.00000
O20 O 0.99823 0.36104 0.22133 1.00000
O21 O 0.49823 0.72133 0.86104 1.00000
O22 O 0.93610 0.71178 0.08133 1.00000
O23 O 0.72133 0.86104 0.49823 1.00000
O24 O 0.86104 0.49823 0.72133 1.00000
