Sb2H18C3(IN)9

Alexandria ALEX

Alex-ID: agm005229418 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sb2H18C3(IN)9

Alex-ID

agm005229418

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

1,694.31

Å³

晶胞参数 a

8.8943

晶胞参数 b

8.8943

晶胞参数 c

21.9050

α 角

90.00

β 角

90.00

γ 角

102.11

组成

元素组成（原子分数）

组成信息

化学式

Sb2H18C3(IN)9

4.00 · 4.9%

36.00 · 43.9%

6.00 · 7.3%

18.00 · 22.0%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-0.4918

eV/atom

校正后总能量

-399.8375

原始总能量

-399.8375

电子结构

间接带隙

2.3472

直接带隙

2.4345

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9D9E18_3_spg63

分解产物

Sb2H18C3(IN)9

计算时间

2023-04-29 12:25:09.544060

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: agm005229418).

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 agm005229418
data_agm005229418
_cell_length_a     8.89431
_cell_length_b     8.89431
_cell_length_c     21.90497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.11136
_cell_volume       1694.30506
_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
  Sb1 Sb 0.73837 0.26163 0.84591 1.00000
  Sb2 Sb 0.26163 0.73837 0.15409 1.00000
  Sb3 Sb 0.73837 0.26163 0.65409 1.00000
  Sb4 Sb 0.26163 0.73837 0.34591 1.00000
  H1 H 0.19764 0.64507 0.75000 1.00000
  H2 H 0.64507 0.19764 0.25000 1.00000
  H3 H 0.80236 0.35493 0.25000 1.00000
  H4 H 0.35493 0.80236 0.75000 1.00000
  H5 H 0.34704 0.43741 0.89976 1.00000
  H6 H 0.43741 0.34704 0.10024 1.00000
  H7 H 0.34704 0.43741 0.60024 1.00000
  H8 H 0.43741 0.34704 0.39976 1.00000
  H9 H 0.65296 0.56259 0.10024 1.00000
  H10 H 0.56259 0.65296 0.89976 1.00000
  H11 H 0.65296 0.56259 0.39976 1.00000
  H12 H 0.56259 0.65296 0.60024 1.00000
  H13 H 0.16391 0.47175 0.91059 1.00000
  H14 H 0.47175 0.16391 0.08941 1.00000
  H15 H 0.16391 0.47175 0.58941 1.00000
  H16 H 0.47175 0.16391 0.41059 1.00000
  H17 H 0.83609 0.52825 0.08941 1.00000
  H18 H 0.52825 0.83609 0.91059 1.00000
  H19 H 0.83609 0.52825 0.41059 1.00000
  H20 H 0.52825 0.83609 0.58941 1.00000
  H21 H 0.28077 0.87615 0.92316 1.00000
  H22 H 0.87615 0.28077 0.07684 1.00000
  H23 H 0.28077 0.87615 0.57684 1.00000
  H24 H 0.87615 0.28077 0.42316 1.00000
  H25 H 0.71923 0.12385 0.07684 1.00000
  H26 H 0.12385 0.71923 0.92316 1.00000
  H27 H 0.71923 0.12385 0.42316 1.00000
  H28 H 0.12385 0.71923 0.57684 1.00000
  H29 H 0.12836 0.08696 0.75000 1.00000
  H30 H 0.08696 0.12836 0.25000 1.00000
  H31 H 0.87164 0.91304 0.25000 1.00000
  H32 H 0.91304 0.87164 0.75000 1.00000
  H33 H 0.31353 0.05191 0.75000 1.00000
  H34 H 0.05191 0.31353 0.25000 1.00000
  H35 H 0.68647 0.94809 0.25000 1.00000
  H36 H 0.94809 0.68647 0.75000 1.00000
  C1 C 0.33425 0.66575 0.90860 1.00000
  C2 C 0.66575 0.33425 0.09140 1.00000
  C3 C 0.33425 0.66575 0.59140 1.00000
  C4 C 0.66575 0.33425 0.40860 1.00000
  C5 C 0.14215 0.85785 0.75000 1.00000
  C6 C 0.85785 0.14215 0.25000 1.00000
  I1 I 0.64262 0.98268 0.75000 1.00000
  I2 I 0.98268 0.64262 0.25000 1.00000
  I3 I 0.35738 0.01732 0.25000 1.00000
  I4 I 0.01732 0.35738 0.75000 1.00000
  I5 I 0.56081 0.43919 0.75000 1.00000
  I6 I 0.43919 0.56081 0.25000 1.00000
  I7 I 0.83139 0.54469 0.91841 1.00000
  I8 I 0.54469 0.83139 0.08159 1.00000
  I9 I 0.83139 0.54469 0.58159 1.00000
  I10 I 0.54469 0.83139 0.41841 1.00000
  I11 I 0.16861 0.45531 0.08159 1.00000
  I12 I 0.45531 0.16861 0.91841 1.00000
  I13 I 0.16861 0.45531 0.41841 1.00000
  I14 I 0.45531 0.16861 0.58159 1.00000
  I15 I 0.91347 0.08653 0.91869 1.00000
  I16 I 0.08653 0.91347 0.08131 1.00000
  I17 I 0.91347 0.08653 0.58131 1.00000
  I18 I 0.08653 0.91347 0.41869 1.00000
  N1 N 0.23901 0.76099 0.75000 1.00000
  N2 N 0.76099 0.23901 0.25000 1.00000
  N3 N 0.27738 0.51467 0.90276 1.00000
  N4 N 0.51467 0.27738 0.09724 1.00000
  N5 N 0.27738 0.51467 0.59724 1.00000
  N6 N 0.51467 0.27738 0.40276 1.00000
  N7 N 0.72262 0.48533 0.09724 1.00000
  N8 N 0.48533 0.72262 0.90276 1.00000
  N9 N 0.72262 0.48533 0.40276 1.00000
  N10 N 0.48533 0.72262 0.59724 1.00000
  N11 N 0.23889 0.76111 0.91824 1.00000
  N12 N 0.76111 0.23889 0.08176 1.00000
  N13 N 0.23889 0.76111 0.58176 1.00000
  N14 N 0.76111 0.23889 0.41824 1.00000
  N15 N 0.19817 0.00959 0.75000 1.00000
  N16 N 0.00959 0.19817 0.25000 1.00000
  N17 N 0.80183 0.99041 0.25000 1.00000
  N18 N 0.99041 0.80183 0.75000 1.00000

获取直接链接