Sr3Ca7Pt4
Alexandria ALEXAlex-ID: agm005695718 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_35_spg12
Ca7Pt3 Sr4Pt Sr7Pt3
2023-06-29 16:17:30.417456
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695718).
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 agm005695718
data_agm005695718
_cell_length_a 4.59164
_cell_length_b 9.54758
_cell_length_c 10.69780
_cell_angle_alpha 70.81295
_cell_angle_beta 77.60755
_cell_angle_gamma 76.08627
_cell_volume 425.20573
_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 0.30874 0.17281 0.20971 1.00000
Sr2 Sr 0.69126 0.82719 0.79029 1.00000
Sr3 Sr 0.00000 0.50000 0.50000 1.00000
Ca1 Ca 0.31640 0.84200 0.52520 1.00000
Ca2 Ca 0.49072 0.25276 0.76580 1.00000
Ca3 Ca 0.82681 0.42093 0.92545 1.00000
Ca4 Ca 0.68360 0.15800 0.47480 1.00000
Ca5 Ca 0.17319 0.57907 0.07455 1.00000
Ca6 Ca 0.00000 0.00000 0.00000 1.00000
Ca7 Ca 0.50928 0.74724 0.23420 1.00000
Pt1 Pt 0.67589 0.42410 0.22412 1.00000
Pt2 Pt 0.32411 0.57590 0.77588 1.00000
Pt3 Pt 0.88827 0.90106 0.32240 1.00000
Pt4 Pt 0.11173 0.09894 0.67760 1.00000
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