P2H26AuC9Cl3O4
Alexandria ALEXAlex-ID: agm006227409 · 空间群: Cmc2_1 (#36)
基础信息
化学式
P2H26AuC9Cl3O4
Alex-ID
agm006227409
元素数
6
位点数
90
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
1,068.99
ų
晶胞参数 a
11.4554
Å
晶胞参数 b
11.4554
Å
晶胞参数 c
8.5489
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.66
°
组成
元素组成（原子分数）
组成信息
化学式
P2H26AuC9Cl3O4
P
4.00 · 4.4%
H
52.00 · 57.8%
Au
2.00 · 2.2%
C
18.00 · 20.0%
Cl
6.00 · 6.7%
O
8.00 · 8.9%
能量与稳定性
凸包上方能量
0.3148
eV/atom
形成能
-0.3742
eV/atom
校正后总能量
-443.5543
eV
原始总能量
-437.9360
eV
电子结构
间接带隙
4.3348
eV
直接带隙
4.3348
eV
费米能级态密度
0.0000
总磁矩
0.4327
μB
其他信息
原型 ID
AB2C3D4E9F26_0_spg36
分解产物
PH5CO3 H3ClO H4C PAuCl4 C Au
计算时间
2024-11-07 21:20:55
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: agm006227409).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006227409
data_agm006227409
_cell_length_a 11.45544
_cell_length_b 11.45544
_cell_length_c 8.54888
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.65737
_cell_volume 1068.99136
_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
P1 P 0.30102 0.97869 0.24831 1.00000
P2 P 0.02131 0.69898 0.24831 1.00000
P3 P 0.69898 0.02131 0.74831 1.00000
P4 P 0.97869 0.30102 0.74831 1.00000
H1 H 0.66109 0.98414 0.02404 1.00000
H2 H 0.01586 0.33891 0.02404 1.00000
H3 H 0.85214 0.67598 0.06592 1.00000
H4 H 0.32402 0.14786 0.06592 1.00000
H5 H 0.89050 0.53708 0.08938 1.00000
H6 H 0.46292 0.10950 0.08938 1.00000
H7 H 0.36152 0.80802 0.14454 1.00000
H8 H 0.87311 0.94740 0.13884 1.00000
H9 H 0.19198 0.63848 0.14454 1.00000
H10 H 0.05260 0.12689 0.13884 1.00000
H11 H 0.48225 0.91542 0.24936 1.00000
H12 H 0.83113 0.80719 0.24735 1.00000
H13 H 0.19281 0.16887 0.24735 1.00000
H14 H 0.08458 0.51775 0.24936 1.00000
H15 H 0.19142 0.63866 0.35446 1.00000
H16 H 0.87205 0.95103 0.34732 1.00000
H17 H 0.36134 0.80858 0.35446 1.00000
H18 H 0.04897 0.12795 0.34732 1.00000
H19 H 0.55154 0.44846 0.39261 1.00000
H20 H 0.89002 0.53751 0.40737 1.00000
H21 H 0.46249 0.10998 0.40737 1.00000
H22 H 0.85074 0.67625 0.42780 1.00000
H23 H 0.32375 0.14926 0.42780 1.00000
H24 H 0.46301 0.53699 0.48706 1.00000
H25 H 0.65978 0.98602 0.47273 1.00000
H26 H 0.01398 0.34022 0.47273 1.00000
H27 H 0.98414 0.66109 0.52404 1.00000
H28 H 0.33891 0.01586 0.52404 1.00000
H29 H 0.67598 0.85214 0.56592 1.00000
H30 H 0.14786 0.32402 0.56592 1.00000
H31 H 0.53708 0.89050 0.58938 1.00000
H32 H 0.10950 0.46292 0.58938 1.00000
H33 H 0.63848 0.19198 0.64454 1.00000
H34 H 0.94740 0.87311 0.63884 1.00000
H35 H 0.80802 0.36152 0.64454 1.00000
H36 H 0.12689 0.05260 0.63884 1.00000
H37 H 0.80719 0.83113 0.74735 1.00000
H38 H 0.51775 0.08458 0.74936 1.00000
H39 H 0.91542 0.48225 0.74936 1.00000
H40 H 0.16887 0.19281 0.74735 1.00000
H41 H 0.63866 0.19142 0.85446 1.00000
H42 H 0.95103 0.87205 0.84732 1.00000
H43 H 0.80858 0.36134 0.85446 1.00000
H44 H 0.12795 0.04897 0.84732 1.00000
H45 H 0.44846 0.55154 0.89261 1.00000
H46 H 0.53751 0.89002 0.90737 1.00000
H47 H 0.10998 0.46249 0.90737 1.00000
H48 H 0.67625 0.85074 0.92780 1.00000
H49 H 0.14926 0.32375 0.92780 1.00000
H50 H 0.53699 0.46301 0.98706 1.00000
H51 H 0.98602 0.65978 0.97273 1.00000
H52 H 0.34022 0.01398 0.97273 1.00000
Au1 Au 0.08071 0.91929 0.24719 1.00000
Au2 Au 0.91929 0.08071 0.74719 1.00000
C1 C 0.92806 0.63704 0.07762 1.00000
C2 C 0.36296 0.07194 0.07762 1.00000
C3 C 0.13411 0.61631 0.24928 1.00000
C4 C 0.89102 0.90197 0.24505 1.00000
C5 C 0.38369 0.86589 0.24928 1.00000
C6 C 0.09803 0.10898 0.24505 1.00000
C7 C 0.49283 0.50717 0.37676 1.00000
C8 C 0.92703 0.63756 0.41849 1.00000
C9 C 0.36244 0.07297 0.41849 1.00000
C10 C 0.63704 0.92806 0.57762 1.00000
C11 C 0.07194 0.36296 0.57762 1.00000
C12 C 0.90197 0.89102 0.74505 1.00000
C13 C 0.61631 0.13411 0.74928 1.00000
C14 C 0.86589 0.38369 0.74928 1.00000
C15 C 0.10898 0.09803 0.74505 1.00000
C16 C 0.50717 0.49283 0.87676 1.00000
C17 C 0.63756 0.92703 0.91849 1.00000
C18 C 0.07297 0.36244 0.91849 1.00000
Cl1 Cl 0.57821 0.64049 0.27298 1.00000
Cl2 Cl 0.72636 0.27364 0.24773 1.00000
Cl3 Cl 0.35951 0.42179 0.27298 1.00000
Cl4 Cl 0.42179 0.35951 0.77298 1.00000
Cl5 Cl 0.27364 0.72636 0.74773 1.00000
Cl6 Cl 0.64049 0.57821 0.77298 1.00000
O1 O 0.68075 0.31925 0.10759 1.00000
O2 O 0.68341 0.13931 0.24807 1.00000
O3 O 0.86069 0.31659 0.24807 1.00000
O4 O 0.68053 0.31947 0.38792 1.00000
O5 O 0.31925 0.68075 0.60759 1.00000
O6 O 0.31659 0.86069 0.74807 1.00000
O7 O 0.13931 0.68341 0.74807 1.00000
O8 O 0.31947 0.68053 0.88792 1.00000
