Sc3TcI3
Alexandria ALEXAlex-ID: agm049249094 · 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
AB3C3_108_spg11
Sc3Tc ScTc2 ScI3
2024-11-03 01:00:43.517470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049249094).
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
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# CIF generated by HEAS from Alexandria entry agm049249094
data_agm049249094
_cell_length_a 3.97012
_cell_length_b 8.73438
_cell_length_c 12.45472
_cell_angle_alpha 87.50671
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 431.47772
_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 0.75000 0.74518 0.40441 1.00000
Sc2 Sc 0.25000 0.25482 0.59559 1.00000
Sc3 Sc 0.75000 0.34805 0.36950 1.00000
Sc4 Sc 0.25000 0.65195 0.63050 1.00000
Sc5 Sc 0.75000 0.41469 0.78359 1.00000
Sc6 Sc 0.25000 0.58531 0.21641 1.00000
Tc1 Tc 0.75000 0.46078 0.57139 1.00000
Tc2 Tc 0.25000 0.53922 0.42861 1.00000
I1 I 0.75000 0.92376 0.62716 1.00000
I2 I 0.25000 0.07624 0.37284 1.00000
I3 I 0.75000 0.36390 0.12668 1.00000
I4 I 0.25000 0.63610 0.87332 1.00000
I5 I 0.75000 0.82573 0.15797 1.00000
I6 I 0.25000 0.17427 0.84203 1.00000
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