Cs3Ag(AsSe2)4

Alexandria ALEX

Alex-ID: agm005271653 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs3Ag(AsSe2)4

Alex-ID

agm005271653

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

2,305.88

Å³

晶胞参数 a

13.8043

晶胞参数 b

13.8043

晶胞参数 c

23.2340

α 角

64.92

β 角

64.92

γ 角

35.57

组成

元素组成（原子分数）

组成信息

化学式

Cs3Ag(AsSe2)4

12.00 · 18.8%

4.00 · 6.3%

16.00 · 25.0%

32.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5333

eV/atom

校正后总能量

-241.9070

原始总能量

-241.9069

电子结构

间接带隙

1.6678

直接带隙

1.6678

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_30_spg15

分解产物

Cs3Ag(AsSe2)4

计算时间

2023-04-27 18:47:58.363254

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: agm005271653).

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 agm005271653
data_agm005271653
_cell_length_a     13.80428
_cell_length_b     13.80428
_cell_length_c     23.23397
_cell_angle_alpha  64.91791
_cell_angle_beta   64.91791
_cell_angle_gamma  35.56568
_cell_volume       2305.88481
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.44426 0.15957 0.23256 1.00000
  Cs4 Cs 0.84043 0.55574 0.26744 1.00000
  Cs5 Cs 0.55574 0.84043 0.76744 1.00000
  Cs6 Cs 0.15957 0.44426 0.73256 1.00000
  Cs7 Cs 0.75870 0.37998 0.50497 1.00000
  Cs8 Cs 0.62002 0.24130 0.99503 1.00000
  Cs9 Cs 0.24130 0.62002 0.49503 1.00000
  Cs10 Cs 0.37998 0.75870 0.00497 1.00000
  Cs11 Cs 0.72037 0.27963 0.25000 1.00000
  Cs12 Cs 0.27963 0.72037 0.75000 1.00000
  Ag1 Ag 0.41001 0.09713 0.41201 1.00000
  Ag2 Ag 0.90287 0.58999 0.08799 1.00000
  Ag3 Ag 0.58999 0.90287 0.58799 1.00000
  Ag4 Ag 0.09713 0.41001 0.91201 1.00000
  As1 As 0.03720 0.69351 0.11427 1.00000
  As2 As 0.30649 0.96280 0.38573 1.00000
  As3 As 0.96280 0.30649 0.88573 1.00000
  As4 As 0.69351 0.03720 0.61427 1.00000
  As5 As 0.81924 0.86704 0.31943 1.00000
  As6 As 0.13296 0.18076 0.18057 1.00000
  As7 As 0.18076 0.13296 0.68057 1.00000
  As8 As 0.86704 0.81924 0.81943 1.00000
  As9 As 0.63415 0.05067 0.46736 1.00000
  As10 As 0.94933 0.36585 0.03264 1.00000
  As11 As 0.36585 0.94933 0.53264 1.00000
  As12 As 0.05067 0.63415 0.96736 1.00000
  As13 As 0.19901 0.69713 0.19969 1.00000
  As14 As 0.30287 0.80099 0.30031 1.00000
  As15 As 0.80099 0.30287 0.80031 1.00000
  As16 As 0.69713 0.19901 0.69969 1.00000
  Se1 Se 0.98892 0.90024 0.12503 1.00000
  Se2 Se 0.09976 0.01108 0.37497 1.00000
  Se3 Se 0.01108 0.09976 0.87497 1.00000
  Se4 Se 0.90024 0.98892 0.62503 1.00000
  Se5 Se 0.13945 0.24234 0.38538 1.00000
  Se6 Se 0.75766 0.86055 0.11462 1.00000
  Se7 Se 0.86055 0.75766 0.61462 1.00000
  Se8 Se 0.24234 0.13945 0.88538 1.00000
  Se9 Se 0.14946 0.69190 0.99791 1.00000
  Se10 Se 0.30810 0.85054 0.50209 1.00000
  Se11 Se 0.85054 0.30810 0.00209 1.00000
  Se12 Se 0.69190 0.14946 0.49791 1.00000
  Se13 Se 0.42592 0.28344 0.39888 1.00000
  Se14 Se 0.71656 0.57408 0.10112 1.00000
  Se15 Se 0.57408 0.71656 0.60112 1.00000
  Se16 Se 0.28344 0.42592 0.89888 1.00000
  Se17 Se 0.90504 0.86974 0.39266 1.00000
  Se18 Se 0.13026 0.09496 0.10734 1.00000
  Se19 Se 0.09496 0.13026 0.60734 1.00000
  Se20 Se 0.86974 0.90504 0.89266 1.00000
  Se21 Se 0.70163 0.78471 0.38306 1.00000
  Se22 Se 0.21529 0.29837 0.11694 1.00000
  Se23 Se 0.29837 0.21529 0.61694 1.00000
  Se24 Se 0.78471 0.70163 0.88306 1.00000
  Se25 Se 0.09654 0.59855 0.28323 1.00000
  Se26 Se 0.40145 0.90346 0.21677 1.00000
  Se27 Se 0.90346 0.40145 0.71677 1.00000
  Se28 Se 0.59855 0.09654 0.78323 1.00000
  Se29 Se 0.43859 0.45746 0.14913 1.00000
  Se30 Se 0.54254 0.56141 0.35087 1.00000
  Se31 Se 0.56141 0.54254 0.85087 1.00000
  Se32 Se 0.45746 0.43859 0.64913 1.00000

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