Sr6Al2Ga
Alexandria ALEXAlex-ID: agm005702452 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_160_spg71
Sr7Al10 Sr8Ga7 Sr
2023-07-06 10:46:32.190099
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702452).
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 agm005702452
data_agm005702452
_cell_length_a 9.70698
_cell_length_b 9.70698
_cell_length_c 9.70698
_cell_angle_alpha 106.09199
_cell_angle_beta 110.88801
_cell_angle_gamma 111.48621
_cell_volume 702.24964
_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 0.56414 0.73629 0.82785 1.00000
Sr2 Sr 0.43586 0.26371 0.17215 1.00000
Sr3 Sr 0.09156 0.26371 0.82785 1.00000
Sr4 Sr 0.90844 0.73629 0.17215 1.00000
Sr5 Sr 0.81230 0.74311 0.55541 1.00000
Sr6 Sr 0.18770 0.25689 0.44459 1.00000
Sr7 Sr 0.18770 0.74311 0.93082 1.00000
Sr8 Sr 0.81230 0.25689 0.06918 1.00000
Sr9 Sr 0.69256 0.35668 0.66412 1.00000
Sr10 Sr 0.30744 0.64332 0.33588 1.00000
Sr11 Sr 0.30744 0.97156 0.66412 1.00000
Sr12 Sr 0.69256 0.02844 0.33588 1.00000
Al1 Al 0.50000 0.38969 0.88969 1.00000
Al2 Al 0.50000 0.61031 0.11031 1.00000
Al3 Al 0.66988 0.00000 0.66988 1.00000
Al4 Al 0.33012 1.00000 0.33012 1.00000
Ga1 Ga 0.00000 0.50000 0.50000 1.00000
Ga2 Ga 0.00000 0.00000 0.00000 1.00000
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