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Ag3P6H12N3O19

Alexandria ALEX

Alex-ID: agm006223501 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ag3P6H12N3O19
Alex-ID
agm006223501
元素数
5
位点数
86
空间群
R-3 (#148)
晶系
trigonal
体积
972.67
ų
晶胞参数 a
9.9944
Å
晶胞参数 b
9.9944
Å
晶胞参数 c
9.9944
Å
α 角
97.18
°
β 角
97.18
°
γ 角
97.18
°

组成

元素组成（原子分数）
组成信息
化学式
Ag3P6H12N3O19
Ag
6.00 · 7.0%
P
12.00 · 14.0%
H
24.00 · 27.9%
N
6.00 · 7.0%
O
38.00 · 44.2%

能量与稳定性

凸包上方能量
0.1051
eV/atom
形成能
-1.6308
eV/atom
校正后总能量
-536.1581
eV
原始总能量
-509.4711
eV

电子结构

间接带隙
0.0072
eV
直接带隙
0.0138
eV
费米能级态密度
24.6508
总磁矩
4.2274
μB

其他信息

原型 ID

A3B3C6D12E19_0_spg148

分解产物

PH3O4 AgP2HO6 PH4NO3 Ag N2

计算时间

2024-09-25 21:19:48.857625

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: agm006223501).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006223501
data_agm006223501
_cell_length_a     9.99441
_cell_length_b     9.99441
_cell_length_c     9.99441
_cell_angle_alpha  97.17781
_cell_angle_beta   97.17781
_cell_angle_gamma  97.17781
_cell_volume       972.66849
_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 0.18284 0.53031 0.96655 1.00000
  Ag2 Ag 0.96655 0.18284 0.53031 1.00000
  Ag3 Ag 0.53031 0.96655 0.18284 1.00000
  Ag4 Ag 0.81716 0.46969 0.03345 1.00000
  Ag5 Ag 0.03345 0.81716 0.46969 1.00000
  Ag6 Ag 0.46969 0.03345 0.81716 1.00000
  P1 P 0.68993 0.58445 0.32178 1.00000
  P2 P 0.32178 0.68993 0.58445 1.00000
  P3 P 0.58445 0.32178 0.68993 1.00000
  P4 P 0.31007 0.41555 0.67822 1.00000
  P5 P 0.67822 0.31007 0.41555 1.00000
  P6 P 0.41555 0.67822 0.31007 1.00000
  P7 P 0.24055 0.87303 0.97122 1.00000
  P8 P 0.97122 0.24055 0.87303 1.00000
  P9 P 0.87303 0.97122 0.24055 1.00000
  P10 P 0.75945 0.12697 0.02878 1.00000
  P11 P 0.02878 0.75945 0.12697 1.00000
  P12 P 0.12697 0.02878 0.75945 1.00000
  H1 H 0.87605 0.57549 0.58005 1.00000
  H2 H 0.58005 0.87605 0.57549 1.00000
  H3 H 0.57549 0.58005 0.87605 1.00000
  H4 H 0.12395 0.42451 0.41995 1.00000
  H5 H 0.41995 0.12395 0.42451 1.00000
  H6 H 0.42451 0.41995 0.12395 1.00000
  H7 H 0.12539 0.34193 0.26257 1.00000
  H8 H 0.26257 0.12539 0.34193 1.00000
  H9 H 0.34193 0.26257 0.12539 1.00000
  H10 H 0.87461 0.65807 0.73743 1.00000
  H11 H 0.73743 0.87461 0.65807 1.00000
  H12 H 0.65807 0.73743 0.87461 1.00000
  H13 H 0.38089 0.31924 0.97493 1.00000
  H14 H 0.97493 0.38089 0.31924 1.00000
  H15 H 0.31924 0.97493 0.38089 1.00000
  H16 H 0.61911 0.68076 0.02507 1.00000
  H17 H 0.02507 0.61911 0.68076 1.00000
  H18 H 0.68076 0.02507 0.61911 1.00000
  H19 H 0.91231 0.49024 0.71337 1.00000
  H20 H 0.71337 0.91231 0.49024 1.00000
  H21 H 0.49024 0.71337 0.91231 1.00000
  H22 H 0.08769 0.50976 0.28663 1.00000
  H23 H 0.28663 0.08769 0.50976 1.00000
  H24 H 0.50976 0.28663 0.08769 1.00000
  N1 N 0.92311 0.58408 0.68053 1.00000
  N2 N 0.68053 0.92311 0.58408 1.00000
  N3 N 0.58408 0.68053 0.92311 1.00000
  N4 N 0.07689 0.41592 0.31947 1.00000
  N5 N 0.31947 0.07689 0.41592 1.00000
  N6 N 0.41592 0.31947 0.07689 1.00000
  O1 O 0.62720 0.42845 0.33378 1.00000
  O2 O 0.33378 0.62720 0.42845 1.00000
  O3 O 0.42845 0.33378 0.62720 1.00000
  O4 O 0.37280 0.57155 0.66622 1.00000
  O5 O 0.66622 0.37280 0.57155 1.00000
  O6 O 0.57155 0.66622 0.37280 1.00000
  O7 O 0.59156 0.17197 0.69189 1.00000
  O8 O 0.69189 0.59156 0.17197 1.00000
  O9 O 0.17197 0.69189 0.59156 1.00000
  O10 O 0.40844 0.82803 0.30811 1.00000
  O11 O 0.30811 0.40844 0.82803 1.00000
  O12 O 0.82803 0.30811 0.40844 1.00000
  O13 O 0.42239 0.81615 0.63179 1.00000
  O14 O 0.63179 0.42239 0.81615 1.00000
  O15 O 0.81615 0.63179 0.42239 1.00000
  O16 O 0.57761 0.18385 0.36821 1.00000
  O17 O 0.36821 0.57761 0.18385 1.00000
  O18 O 0.18385 0.36821 0.57761 1.00000
  O19 O 0.85001 0.13146 0.90656 1.00000
  O20 O 0.90656 0.85001 0.13146 1.00000
  O21 O 0.13146 0.90656 0.85001 1.00000
  O22 O 0.14999 0.86854 0.09344 1.00000
  O23 O 0.09344 0.14999 0.86854 1.00000
  O24 O 0.86854 0.09344 0.14999 1.00000
  O25 O 0.73735 0.92849 0.28339 1.00000
  O26 O 0.28339 0.73735 0.92849 1.00000
  O27 O 0.92849 0.28339 0.73735 1.00000
  O28 O 0.26265 0.07151 0.71661 1.00000
  O29 O 0.71661 0.26265 0.07151 1.00000
  O30 O 0.07151 0.71661 0.26265 1.00000
  O31 O 0.01430 0.35308 0.99331 1.00000
  O32 O 0.99331 0.01430 0.35308 1.00000
  O33 O 0.35308 0.99331 0.01430 1.00000
  O34 O 0.98570 0.64692 0.00669 1.00000
  O35 O 0.00669 0.98570 0.64692 1.00000
  O36 O 0.64692 0.00669 0.98570 1.00000
  O37 O 0.77535 0.77535 0.77535 1.00000
  O38 O 0.22465 0.22465 0.22465 1.00000
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