TbPrAs2(SCl)4
Alexandria ALEXAlex-ID: agm010362163 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E4_0_spg14
TbSCl As2S3 PrCl3
2025-01-01 11:20:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010362163).
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 agm010362163
data_agm010362163
_cell_length_a 8.05560
_cell_length_b 8.98204
_cell_length_c 19.45575
_cell_angle_alpha 90.00000
_cell_angle_beta 100.10974
_cell_angle_gamma 90.00000
_cell_volume 1385.87699
_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
Tb1 Tb 0.63338 0.64450 0.25651 1.00000
Tb2 Tb 0.36662 0.14450 0.24349 1.00000
Tb3 Tb 0.36662 0.35550 0.74349 1.00000
Tb4 Tb 0.63338 0.85550 0.75651 1.00000
Pr1 Pr 0.12508 0.64387 0.24615 1.00000
Pr2 Pr 0.87492 0.14387 0.25385 1.00000
Pr3 Pr 0.87492 0.35613 0.75385 1.00000
Pr4 Pr 0.12508 0.85613 0.74615 1.00000
As1 As 0.28315 0.46671 0.07245 1.00000
As2 As 0.71685 0.96671 0.42755 1.00000
As3 As 0.71685 0.53329 0.92755 1.00000
As4 As 0.28315 0.03329 0.57245 1.00000
As5 As 0.72125 0.32476 0.42683 1.00000
As6 As 0.27875 0.82476 0.07317 1.00000
As7 As 0.27875 0.67524 0.57317 1.00000
As8 As 0.72125 0.17524 0.92683 1.00000
S1 S 0.63297 0.33878 0.30937 1.00000
S2 S 0.36703 0.83878 0.19063 1.00000
S3 S 0.36703 0.66122 0.69063 1.00000
S4 S 0.63297 0.16122 0.80937 1.00000
S5 S 0.92610 0.14471 0.42303 1.00000
S6 S 0.07390 0.64471 0.07697 1.00000
S7 S 0.07390 0.85529 0.57697 1.00000
S8 S 0.92610 0.35529 0.92303 1.00000
S9 S 0.53821 0.14760 0.45475 1.00000
S10 S 0.46179 0.64760 0.04525 1.00000
S11 S 0.46179 0.85240 0.54525 1.00000
S12 S 0.53821 0.35240 0.95475 1.00000
S13 S 0.36824 0.45074 0.19026 1.00000
S14 S 0.63176 0.95074 0.30974 1.00000
S15 S 0.63176 0.54926 0.80974 1.00000
S16 S 0.36824 0.04926 0.69026 1.00000
Cl1 Cl 0.91899 0.64417 0.35304 1.00000
Cl2 Cl 0.08101 0.14417 0.14696 1.00000
Cl3 Cl 0.08101 0.35583 0.64696 1.00000
Cl4 Cl 0.91899 0.85583 0.85304 1.00000
Cl5 Cl 0.16159 0.96120 0.31245 1.00000
Cl6 Cl 0.83841 0.46120 0.18755 1.00000
Cl7 Cl 0.83841 0.03880 0.68755 1.00000
Cl8 Cl 0.16159 0.53880 0.81245 1.00000
Cl9 Cl 0.41898 0.64349 0.35036 1.00000
Cl10 Cl 0.58102 0.14349 0.14964 1.00000
Cl11 Cl 0.58102 0.35651 0.64964 1.00000
Cl12 Cl 0.41898 0.85651 0.85036 1.00000
Cl13 Cl 0.83843 0.82795 0.18793 1.00000
Cl14 Cl 0.16157 0.32795 0.31207 1.00000
Cl15 Cl 0.16157 0.17205 0.81207 1.00000
Cl16 Cl 0.83843 0.67205 0.68793 1.00000
