Cs2CaAg2H4C6S6(N3O)2

Alexandria ALEX

Alex-ID: agm005283476 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs2CaAg2H4C6S6(N3O)2

Alex-ID

agm005283476

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,249.00

Å³

晶胞参数 a

8.1577

晶胞参数 b

19.3020

晶胞参数 c

7.9369

α 角

90.00

β 角

88.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2CaAg2H4C6S6(N3O)2

4.00 · 6.9%

2.00 · 3.4%

4.00 · 6.9%

8.00 · 13.8%

12.00 · 20.7%

4.00 · 6.9%

能量与稳定性

凸包上方能量

0.1165

eV/atom

形成能

-0.6994

eV/atom

校正后总能量

-360.7979

原始总能量

-350.0272

电子结构

间接带隙

3.2580

直接带隙

3.2627

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E4F6G6H6_0_spg14

分解产物

H3C3N5 CsAg3S2 H9C6N11 CS14 CaCO3 CsS3 CaS C

计算时间

2024-10-19 02:35:36

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: agm005283476).

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 agm005283476
data_agm005283476
_cell_length_a     8.15774
_cell_length_b     19.30203
_cell_length_c     7.93685
_cell_angle_alpha  90.00000
_cell_angle_beta   88.02917
_cell_angle_gamma  90.00000
_cell_volume       1249.00450
_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 0.73636 0.88912 0.94077 1.00000
  Cs2 Cs 0.26364 0.38912 0.55923 1.00000
  Cs3 Cs 0.26364 0.11088 0.05923 1.00000
  Cs4 Cs 0.73636 0.61088 0.44077 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.26206 0.78166 0.02912 1.00000
  Ag2 Ag 0.73794 0.28166 0.47088 1.00000
  Ag3 Ag 0.73794 0.21834 0.97088 1.00000
  Ag4 Ag 0.26206 0.71834 0.52912 1.00000
  H1 H 0.65235 0.95927 0.50771 1.00000
  H2 H 0.34765 0.45927 0.99229 1.00000
  H3 H 0.34765 0.04073 0.49229 1.00000
  H4 H 0.65235 0.54073 0.00771 1.00000
  H5 H 0.64207 0.02854 0.61138 1.00000
  H6 H 0.35793 0.52854 0.88862 1.00000
  H7 H 0.35793 0.97146 0.38862 1.00000
  H8 H 0.64207 0.47146 0.11138 1.00000
  C1 C 0.17627 0.93525 0.87391 1.00000
  C2 C 0.82373 0.43525 0.62609 1.00000
  C3 C 0.82373 0.06475 0.12609 1.00000
  C4 C 0.17627 0.56475 0.37391 1.00000
  C5 C 0.00848 0.67380 0.85222 1.00000
  C6 C 0.99152 0.17380 0.64778 1.00000
  C7 C 0.99152 0.32620 0.14778 1.00000
  C8 C 0.00848 0.82620 0.35222 1.00000
  C9 C 0.51859 0.65095 0.96038 1.00000
  C10 C 0.48141 0.15095 0.53962 1.00000
  C11 C 0.48141 0.34905 0.03962 1.00000
  C12 C 0.51859 0.84905 0.46038 1.00000
  S1 S 0.29740 0.91451 0.02602 1.00000
  S2 S 0.70260 0.41451 0.47398 1.00000
  S3 S 0.70260 0.08549 0.97398 1.00000
  S4 S 0.29740 0.58549 0.52602 1.00000
  S5 S 0.06018 0.75268 0.79261 1.00000
  S6 S 0.93982 0.25268 0.70739 1.00000
  S7 S 0.93982 0.24732 0.20739 1.00000
  S8 S 0.06018 0.74732 0.29261 1.00000
  S9 S 0.53063 0.71914 0.08230 1.00000
  S10 S 0.46937 0.21914 0.41770 1.00000
  S11 S 0.46937 0.28086 0.91770 1.00000
  S12 S 0.53063 0.78086 0.58230 1.00000
  N1 N 0.08541 0.95220 0.76789 1.00000
  N2 N 0.91459 0.45220 0.73211 1.00000
  N3 N 0.91459 0.04780 0.23211 1.00000
  N4 N 0.08541 0.54780 0.26789 1.00000
  N5 N 0.97102 0.61681 0.89182 1.00000
  N6 N 0.02898 0.11681 0.60818 1.00000
  N7 N 0.02898 0.38319 0.10818 1.00000
  N8 N 0.97102 0.88319 0.39182 1.00000
  N9 N 0.51445 0.59974 0.87720 1.00000
  N10 N 0.48555 0.09974 0.62280 1.00000
  N11 N 0.48555 0.40026 0.12280 1.00000
  N12 N 0.51445 0.90026 0.37720 1.00000
  O1 O 0.71451 0.98811 0.58653 1.00000
  O2 O 0.28549 0.48811 0.91347 1.00000
  O3 O 0.28549 0.01189 0.41347 1.00000
  O4 O 0.71451 0.51189 0.08653 1.00000

获取直接链接