Y3ScP4
Alexandria ALEXAlex-ID: agm006012015 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_13_spg13
ScP YP
2023-10-03 12:03:12.253587
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006012015).
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 agm006012015
data_agm006012015
_cell_length_a 6.84781
_cell_length_b 6.84401
_cell_length_c 7.91420
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.51903
_cell_volume 349.59453
_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
Y1 Y 0.75000 0.00000 0.37347 1.00000
Y2 Y 0.25000 0.00000 0.62653 1.00000
Y3 Y 0.75000 0.50000 0.62684 1.00000
Y4 Y 0.75000 0.50000 0.12394 1.00000
Y5 Y 0.25000 0.50000 0.37316 1.00000
Y6 Y 0.25000 0.50000 0.87606 1.00000
Sc1 Sc 0.75000 0.00000 0.87636 1.00000
Sc2 Sc 0.25000 0.00000 0.12364 1.00000
P1 P 0.99448 0.24537 0.63039 1.00000
P2 P 0.50039 0.23916 0.88097 1.00000
P3 P 0.49448 0.24537 0.36961 1.00000
P4 P 0.00039 0.23916 0.11903 1.00000
P5 P 0.99961 0.76084 0.88097 1.00000
P6 P 0.50552 0.75463 0.63039 1.00000
P7 P 0.49961 0.76084 0.11903 1.00000
P8 P 0.00552 0.75463 0.36961 1.00000
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