ScTiI6
Alexandria ALEXAlex-ID: agm071157592 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1361_spg212
TiI3 ScI3
2024-08-07 06:46:38.280910
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071157592).
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 agm071157592
data_agm071157592
_cell_length_a 11.74595
_cell_length_b 11.74595
_cell_length_c 11.74595
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1620.55696
_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
Sc1 Sc 0.62500 0.62500 0.62500 1.00000
Sc2 Sc 0.87500 0.37500 0.12500 1.00000
Sc3 Sc 0.37500 0.12500 0.87500 1.00000
Sc4 Sc 0.12500 0.87500 0.37500 1.00000
Ti1 Ti 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
I1 I 0.12527 0.12165 0.36567 1.00000
I2 I 0.37473 0.87835 0.86567 1.00000
I3 I 0.87473 0.62165 0.13433 1.00000
I4 I 0.62527 0.37835 0.63433 1.00000
I5 I 0.36567 0.12527 0.12165 1.00000
I6 I 0.86567 0.37473 0.87835 1.00000
I7 I 0.13433 0.87473 0.62165 1.00000
I8 I 0.63433 0.62527 0.37835 1.00000
I9 I 0.12165 0.36567 0.12527 1.00000
I10 I 0.87835 0.86567 0.37473 1.00000
I11 I 0.62165 0.13433 0.87473 1.00000
I12 I 0.37835 0.63433 0.62527 1.00000
I13 I 0.37165 0.87527 0.38433 1.00000
I14 I 0.12835 0.12473 0.88433 1.00000
I15 I 0.87165 0.62473 0.61567 1.00000
I16 I 0.62835 0.37527 0.11567 1.00000
I17 I 0.37527 0.11567 0.62835 1.00000
I18 I 0.62473 0.61567 0.87165 1.00000
I19 I 0.12473 0.88433 0.12835 1.00000
I20 I 0.87527 0.38433 0.37165 1.00000
I21 I 0.61567 0.87165 0.62473 1.00000
I22 I 0.11567 0.62835 0.37527 1.00000
I23 I 0.38433 0.37165 0.87527 1.00000
I24 I 0.88433 0.12835 0.12473 1.00000
