Ag2H12C3S3(BrN3)2

Alexandria ALEX

Alex-ID: agm005227501 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Ag2H12C3S3(BrN3)2

Alex-ID

agm005227501

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

812.39

Å³

晶胞参数 a

8.4457

晶胞参数 b

4.4707

晶胞参数 c

21.9591

α 角

78.46

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ag2H12C3S3(BrN3)2

4.00 · 7.1%

24.00 · 42.9%

6.00 · 10.7%

4.00 · 7.1%

12.00 · 21.4%

能量与稳定性

凸包上方能量

0.0356

eV/atom

形成能

-0.4829

eV/atom

校正后总能量

-298.4329

原始总能量

-294.4522

电子结构

间接带隙

2.7299

直接带隙

2.7299

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D3E6F12_0_spg13

分解产物

H7C3BrN6 AgS2 Ag2S H8S5N2 H4BrN C

计算时间

2023-05-30 06:58:51.450928

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: agm005227501).

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 agm005227501
data_agm005227501
_cell_length_a     8.44573
_cell_length_b     4.47071
_cell_length_c     21.95912
_cell_angle_alpha  78.46277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       812.38836
_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
  Ag1 Ag 0.55306 0.47715 0.18111 1.00000
  Ag2 Ag 0.55306 0.52285 0.31889 1.00000
  Ag3 Ag 0.44694 0.52285 0.81889 1.00000
  Ag4 Ag 0.44694 0.47715 0.68111 1.00000
  H1 H 0.38602 0.17992 0.02157 1.00000
  H2 H 0.38602 0.82008 0.47843 1.00000
  H3 H 0.61398 0.82008 0.97843 1.00000
  H4 H 0.61398 0.17992 0.52157 1.00000
  H5 H 0.50815 0.97470 0.08045 1.00000
  H6 H 0.50815 0.02530 0.41955 1.00000
  H7 H 0.49185 0.02530 0.91955 1.00000
  H8 H 0.49185 0.97470 0.58045 1.00000
  H9 H 0.12098 0.15170 0.02853 1.00000
  H10 H 0.12098 0.84830 0.47147 1.00000
  H11 H 0.87902 0.84830 0.97147 1.00000
  H12 H 0.87902 0.15170 0.52853 1.00000
  H13 H 0.02601 0.90738 0.08995 1.00000
  H14 H 0.02601 0.09262 0.41005 1.00000
  H15 H 0.97399 0.09262 0.91005 1.00000
  H16 H 0.97399 0.90738 0.58995 1.00000
  H17 H 0.06677 0.79454 0.29497 1.00000
  H18 H 0.06677 0.20546 0.20503 1.00000
  H19 H 0.93323 0.20546 0.70503 1.00000
  H20 H 0.93323 0.79454 0.79497 1.00000
  H21 H 0.88637 0.68877 0.33201 1.00000
  H22 H 0.88637 0.31123 0.16799 1.00000
  H23 H 0.11363 0.31123 0.66799 1.00000
  H24 H 0.11363 0.68877 0.83201 1.00000
  C1 C 0.26937 0.92327 0.09584 1.00000
  C2 C 0.26937 0.07673 0.40416 1.00000
  C3 C 0.73063 0.07673 0.90416 1.00000
  C4 C 0.73063 0.92327 0.59584 1.00000
  C5 C 0.86871 0.00000 0.25000 1.00000
  C6 C 0.13129 0.00000 0.75000 1.00000
  S1 S 0.28009 0.67560 0.16649 1.00000
  S2 S 0.28009 0.32440 0.33351 1.00000
  S3 S 0.71991 0.32440 0.83351 1.00000
  S4 S 0.71991 0.67560 0.66649 1.00000
  S5 S 0.66250 0.00000 0.25000 1.00000
  S6 S 0.33750 0.00000 0.75000 1.00000
  Br1 Br 0.75758 0.63428 0.08235 1.00000
  Br2 Br 0.75758 0.36572 0.41765 1.00000
  Br3 Br 0.24242 0.36572 0.91765 1.00000
  Br4 Br 0.24242 0.63428 0.58235 1.00000
  N1 N 0.39786 0.04291 0.06459 1.00000
  N2 N 0.39786 0.95709 0.43541 1.00000
  N3 N 0.60214 0.95709 0.93541 1.00000
  N4 N 0.60214 0.04291 0.56459 1.00000
  N5 N 0.12733 0.01104 0.07125 1.00000
  N6 N 0.12733 0.98896 0.42875 1.00000
  N7 N 0.87267 0.98896 0.92875 1.00000
  N8 N 0.87267 0.01104 0.57125 1.00000
  N9 N 0.94674 0.81806 0.29550 1.00000
  N10 N 0.94674 0.18194 0.20450 1.00000
  N11 N 0.05326 0.18194 0.70450 1.00000
  N12 N 0.05326 0.81806 0.79550 1.00000

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