Ag3H12Pt5
Alexandria ALEXAlex-ID: agm001252154 · 空间群: Ia-3d (#230)
基础信息
化学式
Ag3H12Pt5
Alex-ID
agm001252154
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
768.34
ų
晶胞参数 a
9.9937
Å
晶胞参数 b
9.9937
Å
晶胞参数 c
9.9937
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Ag3H12Pt5
Ag
12.00 · 15.0%
Pt
20.00 · 25.0%
H
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1439
eV/atom
形成能
0.0802
eV/atom
校正后总能量
-305.0674
eV
原始总能量
-305.0674
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.6428
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
H3Pt Ag Ag3Pt2
计算时间
2021-07-03 22:24:34.422772
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001252154).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001252154
data_agm001252154
_cell_length_a 9.99366
_cell_length_b 9.99366
_cell_length_c 9.99366
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 768.33641
_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
Ag1 Ag 0.75000 0.37500 0.12500 1.00000
Ag2 Ag 0.87500 0.75000 0.12500 1.00000
Ag3 Ag 0.37500 0.75000 0.62500 1.00000
Ag4 Ag 0.25000 0.12500 0.37500 1.00000
Ag5 Ag 0.87500 0.12500 0.25000 1.00000
Ag6 Ag 0.37500 0.62500 0.25000 1.00000
Ag7 Ag 0.62500 0.37500 0.75000 1.00000
Ag8 Ag 0.12500 0.87500 0.75000 1.00000
Ag9 Ag 0.75000 0.87500 0.62500 1.00000
Ag10 Ag 0.62500 0.25000 0.37500 1.00000
Ag11 Ag 0.12500 0.25000 0.87500 1.00000
Ag12 Ag 0.25000 0.62500 0.87500 1.00000
Pt1 Pt 0.12500 0.37500 0.25000 1.00000
Pt2 Pt 0.00000 0.50000 0.00000 1.00000
Pt3 Pt 0.00000 0.00000 0.00000 1.00000
Pt4 Pt 0.37500 0.25000 0.12500 1.00000
Pt5 Pt 0.50000 0.00000 0.50000 1.00000
Pt6 Pt 0.50000 0.50000 0.00000 1.00000
Pt7 Pt 0.12500 0.75000 0.37500 1.00000
Pt8 Pt 0.75000 0.12500 0.87500 1.00000
Pt9 Pt 0.75000 0.62500 0.37500 1.00000
Pt10 Pt 0.37500 0.12500 0.75000 1.00000
Pt11 Pt 0.62500 0.87500 0.25000 1.00000
Pt12 Pt 0.50000 0.50000 0.50000 1.00000
Pt13 Pt 0.50000 0.00000 0.00000 1.00000
Pt14 Pt 0.00000 0.00000 0.50000 1.00000
Pt15 Pt 0.25000 0.37500 0.62500 1.00000
Pt16 Pt 0.25000 0.87500 0.12500 1.00000
Pt17 Pt 0.00000 0.50000 0.50000 1.00000
Pt18 Pt 0.87500 0.25000 0.62500 1.00000
Pt19 Pt 0.62500 0.75000 0.87500 1.00000
Pt20 Pt 0.87500 0.62500 0.75000 1.00000
H1 H 0.69067 0.12004 0.01817 1.00000
H2 H 0.32749 0.51817 0.39813 1.00000
H3 H 0.98183 0.37996 0.30933 1.00000
H4 H 0.51817 0.19067 0.12004 1.00000
H5 H 0.57064 0.69067 0.67251 1.00000
H6 H 0.98183 0.60187 0.17251 1.00000
H7 H 0.32749 0.80933 0.42936 1.00000
H8 H 0.10187 0.92936 0.12004 1.00000
H9 H 0.60187 0.98183 0.67251 1.00000
H10 H 0.69067 0.57064 0.17251 1.00000
H11 H 0.80933 0.48183 0.37996 1.00000
H12 H 0.82749 0.89813 0.01817 1.00000
H13 H 0.12004 0.69067 0.51817 1.00000
H14 H 0.37996 0.39813 0.07064 1.00000
H15 H 0.07064 0.89813 0.37996 1.00000
H16 H 0.42936 0.12004 0.60187 1.00000
H17 H 0.07064 0.17251 0.19067 1.00000
H18 H 0.48183 0.67251 0.10187 1.00000
H19 H 0.82749 0.92936 0.30933 1.00000
H20 H 0.12004 0.42936 0.10187 1.00000
H21 H 0.37996 0.98183 0.80933 1.00000
H22 H 0.60187 0.62004 0.42936 1.00000
H23 H 0.89813 0.82749 0.51817 1.00000
H24 H 0.80933 0.32749 0.92936 1.00000
H25 H 0.39813 0.37996 0.57064 1.00000
H26 H 0.10187 0.17251 0.48183 1.00000
H27 H 0.19067 0.67251 0.07064 1.00000
H28 H 0.17251 0.07064 0.69067 1.00000
H29 H 0.62004 0.01817 0.19067 1.00000
H30 H 0.87996 0.57064 0.89813 1.00000
H31 H 0.51817 0.32749 0.89813 1.00000
H32 H 0.57064 0.87996 0.39813 1.00000
H33 H 0.92936 0.82749 0.80933 1.00000
H34 H 0.92936 0.10187 0.62004 1.00000
H35 H 0.87996 0.30933 0.48183 1.00000
H36 H 0.17251 0.10187 0.98183 1.00000
H37 H 0.62004 0.60187 0.92936 1.00000
H38 H 0.39813 0.01817 0.32749 1.00000
H39 H 0.30933 0.42936 0.82749 1.00000
H40 H 0.19067 0.51817 0.62004 1.00000
H41 H 0.89813 0.07064 0.87996 1.00000
H42 H 0.67251 0.19067 0.57064 1.00000
H43 H 0.48183 0.80933 0.87996 1.00000
H44 H 0.01817 0.39813 0.82749 1.00000
H45 H 0.42936 0.30933 0.32749 1.00000
H46 H 0.01817 0.62004 0.69067 1.00000
H47 H 0.67251 0.48183 0.60187 1.00000
H48 H 0.30933 0.87996 0.98183 1.00000
