Pr2PaPt3
Alexandria ALEXAlex-ID: agm005690516 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
PrPaPt2 PrPt
2023-08-24 09:35:44.868046
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690516).
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 agm005690516
data_agm005690516
_cell_length_a 7.25131
_cell_length_b 7.25131
_cell_length_c 13.14346
_cell_angle_alpha 100.68249
_cell_angle_beta 100.68250
_cell_angle_gamma 109.14885
_cell_volume 618.58010
_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
Pr1 Pr 0.99935 0.49935 0.99870 1.00000
Pr2 Pr 0.41776 0.41776 0.83552 1.00000
Pr3 Pr 0.83224 0.33224 0.66448 1.00000
Pr4 Pr 0.25065 0.25065 0.50130 1.00000
Pr5 Pr 0.74935 0.74935 0.49870 1.00000
Pr6 Pr 0.66776 0.16776 0.33552 1.00000
Pr7 Pr 0.58224 0.58224 0.16448 1.00000
Pr8 Pr 0.50065 0.00065 0.00130 1.00000
Pa1 Pa 0.91613 0.91613 0.83227 1.00000
Pa2 Pa 0.33387 0.83387 0.66773 1.00000
Pa3 Pa 0.16613 0.66613 0.33227 1.00000
Pa4 Pa 0.08387 0.08387 0.16773 1.00000
Pt1 Pt 0.16196 0.68154 0.82549 1.00000
Pt2 Pt 0.66353 0.14395 0.82549 1.00000
Pt3 Pt 0.08804 0.06846 0.67451 1.00000
Pt4 Pt 0.58647 0.60605 0.67451 1.00000
Pt5 Pt 0.02162 0.52162 0.50000 1.00000
Pt6 Pt 0.47838 0.97838 0.50000 1.00000
Pt7 Pt 0.39395 0.41353 0.32549 1.00000
Pt8 Pt 0.93154 0.91196 0.32549 1.00000
Pt9 Pt 0.85605 0.33647 0.17451 1.00000
Pt10 Pt 0.31846 0.83804 0.17451 1.00000
Pt11 Pt 0.22838 0.22838 1.00000 1.00000
Pt12 Pt 0.77162 0.77162 0.00000 1.00000
