MgAg14(PbO3)6

Alexandria ALEX

Alex-ID: agm005239792 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgAg14(PbO3)6

Alex-ID

agm005239792

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

614.88

Å³

晶胞参数 a

8.9473

晶胞参数 b

8.9074

晶胞参数 c

8.7735

α 角

72.06

β 角

107.63

γ 角

108.31

组成

元素组成（原子分数）

组成信息

化学式

MgAg14(PbO3)6

1.00 · 2.6%

14.00 · 35.9%

6.00 · 15.4%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0421

eV/atom

形成能

-0.8877

eV/atom

校正后总能量

-187.6319

原始总能量

-174.9906

电子结构

间接带隙

0.1757

直接带隙

0.2100

费米能级态密度

3.2182

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C14D18_3_spg1

分解产物

Ag5(PbO3)2 Pb3O4 MgO Ag

计算时间

2024-10-07 05:51:01

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: agm005239792).

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 agm005239792
data_agm005239792
_cell_length_a     8.94731
_cell_length_b     8.90743
_cell_length_c     8.77347
_cell_angle_alpha  72.06190
_cell_angle_beta   107.63365
_cell_angle_gamma  108.31052
_cell_volume       614.87943
_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
  Mg1 Mg 0.51542 0.16415 0.81987 1.00000
  Ag1 Ag 0.83914 0.16441 0.65987 1.00000
  Ag2 Ag 0.18043 0.35800 0.79695 1.00000
  Ag3 Ag 0.66544 0.83032 0.81964 1.00000
  Ag4 Ag 0.50859 0.00336 0.48905 1.00000
  Ag5 Ag 0.08522 0.89744 0.88032 1.00000
  Ag6 Ag 0.27221 0.74498 0.73873 1.00000
  Ag7 Ag 0.43063 0.58933 0.58777 1.00000
  Ag8 Ag 0.58853 0.40655 0.40473 1.00000
  Ag9 Ag 0.75008 0.24883 0.25533 1.00000
  Ag10 Ag 0.91354 0.10379 0.07858 1.00000
  Ag11 Ag 0.99447 0.49120 0.48123 1.00000
  Ag12 Ag 0.84102 0.66515 0.15295 1.00000
  Ag13 Ag 0.18271 0.81265 0.34517 1.00000
  Ag14 Ag 0.50863 0.49259 0.99000 1.00000
  Pb1 Pb 0.29411 0.12150 0.09409 1.00000
  Pb2 Pb 0.82773 0.48548 0.82309 1.00000
  Pb3 Pb 0.18681 0.16716 0.50314 1.00000
  Pb4 Pb 0.84100 0.83250 0.48925 1.00000
  Pb5 Pb 0.17411 0.49974 0.15705 1.00000
  Pb6 Pb 0.51592 0.83655 0.14668 1.00000
  O1 O 0.76700 0.22156 0.83805 1.00000
  O2 O 0.56372 0.42058 0.80875 1.00000
  O3 O 0.91406 0.10430 0.48275 1.00000
  O4 O 0.25269 0.14988 0.78268 1.00000
  O5 O 0.84552 0.75832 0.76340 1.00000
  O6 O 0.49061 0.90491 0.87827 1.00000
  O7 O 0.10426 0.52000 0.87992 1.00000
  O8 O 0.44869 0.18122 0.56005 1.00000
  O9 O 0.81708 0.55952 0.54753 1.00000
  O10 O 0.54005 0.10618 0.08869 1.00000
  O11 O 0.19596 0.44157 0.43501 1.00000
  O12 O 0.90395 0.47860 0.09856 1.00000
  O13 O 0.56916 0.82033 0.42098 1.00000
  O14 O 0.15364 0.23217 0.22659 1.00000
  O15 O 0.78255 0.85075 0.21336 1.00000
  O16 O 0.44569 0.56184 0.17056 1.00000
  O17 O 0.11348 0.89337 0.51389 1.00000
  O18 O 0.24274 0.77693 0.13918 1.00000

获取直接链接