Na2Ag4Cl9

Alexandria ALEX

Alex-ID: agm005644113 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na2Ag4Cl9

Alex-ID

agm005644113

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

751.50

Å³

晶胞参数 a

6.7456

晶胞参数 b

6.8513

晶胞参数 c

18.8334

α 角

96.49

β 角

89.94

γ 角

60.55

组成

元素组成（原子分数）

组成信息

化学式

Na2Ag4Cl9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0236

eV/atom

形成能

-1.0786

eV/atom

校正后总能量

-83.0126

原始总能量

-83.0126

电子结构

间接带隙

0.0000

直接带隙

0.0255

费米能级态密度

16.8769

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_120_spg15

分解产物

AgCl2 Ag3Cl4 NaCl

计算时间

2023-06-15 15:25:25.212923

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: agm005644113).

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 agm005644113
data_agm005644113
_cell_length_a     6.74562
_cell_length_b     6.85129
_cell_length_c     18.83344
_cell_angle_alpha  96.49273
_cell_angle_beta   89.93950
_cell_angle_gamma  60.55443
_cell_volume       751.49528
_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
  Na1 Na 0.01039 0.00557 0.34944 1.00000
  Na2 Na 0.01637 0.99232 0.15101 1.00000
  Na3 Na 0.98961 0.99443 0.65056 1.00000
  Na4 Na 0.98363 0.00768 0.84899 1.00000
  Ag1 Ag 0.33051 0.33420 0.99068 1.00000
  Ag2 Ag 0.33526 0.33405 0.49065 1.00000
  Ag3 Ag 0.66949 0.66580 0.00932 1.00000
  Ag4 Ag 0.34449 0.31155 0.18344 1.00000
  Ag5 Ag 0.66474 0.66595 0.50935 1.00000
  Ag6 Ag 0.65639 0.68782 0.31652 1.00000
  Ag7 Ag 0.34361 0.31218 0.68348 1.00000
  Ag8 Ag 0.65551 0.68845 0.81656 1.00000
  Cl1 Cl 0.99079 0.34458 0.74657 1.00000
  Cl2 Cl 0.33529 0.65583 0.75347 1.00000
  Cl3 Cl 0.69109 0.00033 0.75001 1.00000
  Cl4 Cl 0.00921 0.65542 0.25343 1.00000
  Cl5 Cl 0.66471 0.34417 0.24653 1.00000
  Cl6 Cl 0.30891 0.99967 0.24999 1.00000
  Cl7 Cl 0.62401 0.01668 0.40455 1.00000
  Cl8 Cl 0.99480 0.39112 0.41914 1.00000
  Cl9 Cl 0.38649 0.67187 0.42092 1.00000
  Cl10 Cl 0.64129 0.98280 0.09539 1.00000
  Cl11 Cl 0.38684 0.60771 0.08102 1.00000
  Cl12 Cl 0.05857 0.32713 0.07907 1.00000
  Cl13 Cl 0.37599 0.98332 0.59545 1.00000
  Cl14 Cl 0.00520 0.60888 0.58086 1.00000
  Cl15 Cl 0.61351 0.32813 0.57908 1.00000
  Cl16 Cl 0.35871 0.01720 0.90461 1.00000
  Cl17 Cl 0.61316 0.39229 0.91898 1.00000
  Cl18 Cl 0.94143 0.67287 0.92093 1.00000

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