Hf5P12Pt19
Alexandria ALEXAlex-ID: agm008606364 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B12C19_1_spg189
HfP HfPt3 P2Pt
2024-06-01 06:25:18.978476
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008606364).
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 agm008606364
data_agm008606364
_cell_length_a 13.39543
_cell_length_b 13.39543
_cell_length_c 3.83678
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 596.22657
_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
Hf1 Hf 0.33333 0.66667 0.00000 1.00000
Hf2 Hf 0.66667 0.33333 0.00000 1.00000
Hf3 Hf 0.81944 0.00000 0.50000 1.00000
Hf4 Hf 0.00000 0.81944 0.50000 1.00000
Hf5 Hf 0.18056 0.18056 0.50000 1.00000
P1 P 0.16766 0.00000 0.00000 1.00000
P2 P 0.00000 0.16766 0.00000 1.00000
P3 P 0.83234 0.83234 0.00000 1.00000
P4 P 0.15685 0.47432 0.50000 1.00000
P5 P 0.52568 0.68252 0.50000 1.00000
P6 P 0.31748 0.84315 0.50000 1.00000
P7 P 0.68252 0.52568 0.50000 1.00000
P8 P 0.84315 0.31748 0.50000 1.00000
P9 P 0.47432 0.15685 0.50000 1.00000
P10 P 0.67823 0.00000 0.00000 1.00000
P11 P 0.00000 0.67823 0.00000 1.00000
P12 P 0.32177 0.32177 0.00000 1.00000
Pt1 Pt 0.51052 0.00000 0.00000 1.00000
Pt2 Pt 0.00000 0.51052 0.00000 1.00000
Pt3 Pt 0.48948 0.48948 0.00000 1.00000
Pt4 Pt 0.35295 0.51804 0.50000 1.00000
Pt5 Pt 0.48196 0.83491 0.50000 1.00000
Pt6 Pt 0.16509 0.64705 0.50000 1.00000
Pt7 Pt 0.83491 0.48196 0.50000 1.00000
Pt8 Pt 0.64705 0.16509 0.50000 1.00000
Pt9 Pt 0.51804 0.35295 0.50000 1.00000
Pt10 Pt 0.18086 0.37623 0.00000 1.00000
Pt11 Pt 0.62377 0.80463 0.00000 1.00000
Pt12 Pt 0.19537 0.81914 0.00000 1.00000
Pt13 Pt 0.80463 0.62377 0.00000 1.00000
Pt14 Pt 0.81914 0.19537 0.00000 1.00000
Pt15 Pt 0.37623 0.18086 0.00000 1.00000
Pt16 Pt 0.26244 0.00000 0.50000 1.00000
Pt17 Pt 0.00000 0.26244 0.50000 1.00000
Pt18 Pt 0.73756 0.73756 0.50000 1.00000
Pt19 Pt 0.00000 0.00000 0.00000 1.00000
