AcTh2Pt3
Alexandria ALEXAlex-ID: agm005802720 · 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_36_spg70
AcThPt2 ThPt
2023-08-24 10:58:51.866161
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802720).
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 agm005802720
data_agm005802720
_cell_length_a 7.37209
_cell_length_b 7.37209
_cell_length_c 13.50896
_cell_angle_alpha 100.45672
_cell_angle_beta 100.45673
_cell_angle_gamma 109.56330
_cell_volume 656.64563
_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
Ac1 Ac 0.91668 0.91668 0.83336 1.00000
Ac2 Ac 0.33332 0.83332 0.66664 1.00000
Ac3 Ac 0.16668 0.66668 0.33336 1.00000
Ac4 Ac 0.08332 0.08332 0.16664 1.00000
Th1 Th 0.00045 0.50045 0.00091 1.00000
Th2 Th 0.41670 0.41670 0.83340 1.00000
Th3 Th 0.83330 0.33330 0.66660 1.00000
Th4 Th 0.24955 0.24955 0.49909 1.00000
Th5 Th 0.75045 0.75045 0.50091 1.00000
Th6 Th 0.66670 0.16670 0.33340 1.00000
Th7 Th 0.58330 0.58330 0.16660 1.00000
Th8 Th 0.49955 0.99955 0.99909 1.00000
Pt1 Pt 0.16895 0.65453 0.83877 1.00000
Pt2 Pt 0.66981 0.18423 0.83877 1.00000
Pt3 Pt 0.08105 0.09547 0.66123 1.00000
Pt4 Pt 0.58019 0.56577 0.66123 1.00000
Pt5 Pt 0.98638 0.48638 0.50000 1.00000
Pt6 Pt 0.51362 0.01362 0.50000 1.00000
Pt7 Pt 0.43423 0.41981 0.33877 1.00000
Pt8 Pt 0.90453 0.91895 0.33877 1.00000
Pt9 Pt 0.81577 0.33019 0.16123 1.00000
Pt10 Pt 0.34547 0.83105 0.16123 1.00000
Pt11 Pt 0.26362 0.26362 1.00000 1.00000
Pt12 Pt 0.73638 0.73638 0.00000 1.00000
