TiI4
Alexandria ALEXAlex-ID: agm080882969 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4_1577_spg62
TiI4
2025-03-31 08:02:38.512186
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080882969).
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 agm080882969
data_agm080882969
_cell_length_a 11.73790
_cell_length_b 7.84925
_cell_length_c 12.48528
_cell_angle_alpha 90.25891
_cell_angle_beta 90.25047
_cell_angle_gamma 89.96440
_cell_volume 1150.29242
_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 0.49922 0.41080 0.46829 1.00000
Ti2 Ti 0.00080 0.98927 0.53176 1.00000
Ti3 Ti 0.99951 0.48890 0.96308 1.00000
Ti4 Ti 0.50047 0.91103 0.03690 1.00000
I1 I 0.32219 0.00954 0.13640 1.00000
I2 I 0.82331 0.38715 0.86025 1.00000
I3 I 0.17822 0.89193 0.63392 1.00000
I4 I 0.67593 0.50988 0.36730 1.00000
I5 I 0.82358 0.88939 0.63169 1.00000
I6 I 0.50188 0.58575 0.02455 1.00000
I7 I 0.49987 0.08571 0.48058 1.00000
I8 I 0.17809 0.39039 0.86405 1.00000
I9 I 0.32134 0.50857 0.36704 1.00000
I10 I 0.99970 0.31438 0.51968 1.00000
I11 I 0.99799 0.81418 0.97526 1.00000
I12 I 0.67704 0.01244 0.13929 1.00000
I13 I 0.49970 0.54043 0.65656 1.00000
I14 I 0.00167 0.86001 0.34336 1.00000
I15 I 0.99861 0.36258 0.15156 1.00000
I16 I 0.50089 0.03769 0.84850 1.00000
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