Sc3GaP
Alexandria ALEXAlex-ID: agm003722706 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1499_spg65
Sc3P2 Sc3Ga2
2022-04-16 16:16:35.012556
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003722706).
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 agm003722706
data_agm003722706
_cell_length_a 3.58646
_cell_length_b 7.98562
_cell_length_c 7.98758
_cell_angle_alpha 71.26441
_cell_angle_beta 90.00112
_cell_angle_gamma 89.99938
_cell_volume 216.64322
_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 0.86360 0.38754 0.81433 1.00000
Sc2 Sc 0.86359 0.00070 0.67865 1.00000
Sc3 Sc 0.86292 0.62593 0.05325 1.00000
Sc4 Sc 0.36330 0.02111 0.07335 1.00000
Sc5 Sc 0.86294 0.76236 0.43966 1.00000
Sc6 Sc 0.36325 0.36718 0.41956 1.00000
Ga1 Ga 0.36309 0.69414 0.74639 1.00000
Ga2 Ga 0.86312 0.19429 0.24628 1.00000
P1 P 0.36293 0.69414 0.24646 1.00000
P2 P 0.36360 0.19413 0.74645 1.00000
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