Sr2Sc2Sb2As
Alexandria ALEXAlex-ID: agm004543293 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
Sr16Sb11 Sc5Sb3 ScSb ScAs
2022-06-23 00:48:25.408642
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004543293).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004543293
data_agm004543293
_cell_length_a 5.03907
_cell_length_b 5.03907
_cell_length_c 9.17802
_cell_angle_alpha 105.93333
_cell_angle_beta 105.93333
_cell_angle_gamma 90.00000
_cell_volume 214.77095
_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
Sr1 Sr 0.17616 0.17616 0.35232 1.00000
Sr2 Sr 0.82384 0.82384 0.64768 1.00000
Sc1 Sc 0.00000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.00000 1.00000
Sb1 Sb 0.37696 0.37696 0.75392 1.00000
Sb2 Sb 0.62304 0.62304 0.24608 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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