CsAg(AsO3)2

Alexandria ALEX

Alex-ID: agm017805518 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsAg(AsO3)2

Alex-ID

agm017805518

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

417.20

Å³

晶胞参数 a

9.2732

晶胞参数 b

9.2732

晶胞参数 c

4.9480

α 角

85.30

β 角

85.30

γ 角

98.75

组成

元素组成（原子分数）

组成信息

化学式

CsAg(AsO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0236

eV/atom

形成能

-1.5933

eV/atom

校正后总能量

-117.3782

原始总能量

-108.9508

电子结构

间接带隙

1.7731

直接带隙

1.8320

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_564_spg15

分解产物

Ag3AsO4 CsAsO3 CsAs3O8

计算时间

2024-09-23 01:14:13.582951

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: agm017805518).

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 agm017805518
data_agm017805518
_cell_length_a     9.27322
_cell_length_b     9.27322
_cell_length_c     4.94795
_cell_angle_alpha  85.30169
_cell_angle_beta   85.30169
_cell_angle_gamma  98.74527
_cell_volume       417.20052
_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
  Cs1 Cs 0.79160 0.20840 0.25000 1.00000
  Cs2 Cs 0.20840 0.79160 0.75000 1.00000
  Ag1 Ag 0.43538 0.56462 0.25000 1.00000
  Ag2 Ag 0.56462 0.43538 0.75000 1.00000
  As1 As 0.16726 0.31488 0.61979 1.00000
  As2 As 0.68512 0.83274 0.88021 1.00000
  As3 As 0.83274 0.68512 0.38021 1.00000
  As4 As 0.31488 0.16726 0.11979 1.00000
  O1 O 0.31040 0.99258 0.22516 1.00000
  O2 O 0.00742 0.68960 0.27484 1.00000
  O3 O 0.68960 0.00742 0.77484 1.00000
  O4 O 0.99258 0.31040 0.72516 1.00000
  O5 O 0.16935 0.24806 0.28707 1.00000
  O6 O 0.75194 0.83065 0.21293 1.00000
  O7 O 0.83065 0.75194 0.71293 1.00000
  O8 O 0.24806 0.16935 0.78707 1.00000
  O9 O 0.47289 0.28836 0.11459 1.00000
  O10 O 0.71164 0.52711 0.38541 1.00000
  O11 O 0.52711 0.71164 0.88541 1.00000
  O12 O 0.28836 0.47289 0.61459 1.00000

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