Sr4Ca8Pd
Alexandria ALEXAlex-ID: agm098099701 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1385_spg5
Ca3Pd Sr Ca
2025-06-02 18:35:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098099701).
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 agm098099701
data_agm098099701
_cell_length_a 4.00799
_cell_length_b 13.28532
_cell_length_c 12.43479
_cell_angle_alpha 58.81379
_cell_angle_beta 85.53497
_cell_angle_gamma 94.89276
_cell_volume 558.56081
_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 0.01390 0.03321 0.96026 1.00000
Sr2 Sr 0.92702 0.51469 0.97066 1.00000
Sr3 Sr 0.19963 0.52454 0.48975 1.00000
Sr4 Sr 0.11001 0.99795 0.52351 1.00000
Ca1 Ca 0.65844 0.16157 0.17483 1.00000
Ca2 Ca 0.85829 0.65714 0.17127 1.00000
Ca3 Ca 0.50288 0.69319 0.64899 1.00000
Ca4 Ca 0.63912 0.20645 0.62163 1.00000
Ca5 Ca 0.92688 0.84726 0.31085 1.00000
Ca6 Ca 0.25552 0.34818 0.30206 1.00000
Ca7 Ca 0.48867 0.35167 0.82476 1.00000
Ca8 Ca 0.49180 0.83266 0.86856 1.00000
Pd1 Pd 0.42785 0.83148 0.13285 1.00000
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