Bi2H18C3(IN)9

Alexandria ALEX

Alex-ID: agm005242267 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Bi2H18C3(IN)9

Alex-ID

agm005242267

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

1,770.36

Å³

晶胞参数 a

9.5992

晶胞参数 b

9.5992

晶胞参数 c

21.9844

α 角

90.00

β 角

90.00

γ 角

119.08

组成

元素组成（原子分数）

组成信息

化学式

Bi2H18C3(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

0.0000

eV/atom

形成能

-0.5205

eV/atom

校正后总能量

-401.2248

原始总能量

-401.2248

电子结构

间接带隙

2.7971

直接带隙

2.8332

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9D9E18_2_spg63

分解产物

Bi2H18C3(IN)9

计算时间

2023-04-29 18:26:34.979418

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: agm005242267).

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 agm005242267
data_agm005242267
_cell_length_a     9.59919
_cell_length_b     9.59919
_cell_length_c     21.98444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.08135
_cell_volume       1770.36130
_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
  Bi1 Bi 0.72530 0.27470 0.34687 1.00000
  Bi2 Bi 0.27470 0.72530 0.65313 1.00000
  Bi3 Bi 0.72530 0.27470 0.15313 1.00000
  Bi4 Bi 0.27470 0.72530 0.84687 1.00000
  H1 H 0.26553 0.91288 0.25000 1.00000
  H2 H 0.91288 0.26553 0.75000 1.00000
  H3 H 0.73447 0.08712 0.75000 1.00000
  H4 H 0.08712 0.73447 0.25000 1.00000
  H5 H 0.61012 0.81187 0.41315 1.00000
  H6 H 0.81187 0.61012 0.58685 1.00000
  H7 H 0.61012 0.81187 0.08685 1.00000
  H8 H 0.81187 0.61012 0.91315 1.00000
  H9 H 0.38988 0.18813 0.58685 1.00000
  H10 H 0.18813 0.38988 0.41315 1.00000
  H11 H 0.38988 0.18813 0.91315 1.00000
  H12 H 0.18813 0.38988 0.08685 1.00000
  H13 H 0.61194 0.63284 0.40727 1.00000
  H14 H 0.63284 0.61194 0.59273 1.00000
  H15 H 0.61194 0.63284 0.09273 1.00000
  H16 H 0.63284 0.61194 0.90727 1.00000
  H17 H 0.38806 0.36716 0.59273 1.00000
  H18 H 0.36716 0.38806 0.40727 1.00000
  H19 H 0.38806 0.36716 0.90727 1.00000
  H20 H 0.36716 0.38806 0.09273 1.00000
  H21 H 0.18606 0.63570 0.41954 1.00000
  H22 H 0.63570 0.18606 0.58046 1.00000
  H23 H 0.18606 0.63570 0.08046 1.00000
  H24 H 0.63570 0.18606 0.91954 1.00000
  H25 H 0.81394 0.36430 0.58046 1.00000
  H26 H 0.36430 0.81394 0.41954 1.00000
  H27 H 0.81394 0.36430 0.91954 1.00000
  H28 H 0.36430 0.81394 0.08046 1.00000
  H29 H 0.84124 0.73680 0.25000 1.00000
  H30 H 0.73680 0.84124 0.75000 1.00000
  H31 H 0.15876 0.26320 0.75000 1.00000
  H32 H 0.26320 0.15876 0.25000 1.00000
  H33 H 0.83949 0.91666 0.25000 1.00000
  H34 H 0.91666 0.83949 0.75000 1.00000
  H35 H 0.16051 0.08334 0.75000 1.00000
  H36 H 0.08334 0.16051 0.25000 1.00000
  C1 C 0.38777 0.61223 0.41172 1.00000
  C2 C 0.61223 0.38777 0.58828 1.00000
  C3 C 0.38777 0.61223 0.08828 1.00000
  C4 C 0.61223 0.38777 0.91172 1.00000
  C5 C 0.06334 0.93666 0.25000 1.00000
  C6 C 0.93666 0.06334 0.75000 1.00000
  I1 I 0.02136 0.41812 0.25000 1.00000
  I2 I 0.41812 0.02136 0.75000 1.00000
  I3 I 0.97864 0.58188 0.75000 1.00000
  I4 I 0.58188 0.97864 0.25000 1.00000
  I5 I 0.57548 0.42452 0.25000 1.00000
  I6 I 0.42452 0.57548 0.75000 1.00000
  I7 I 0.42096 0.12750 0.41744 1.00000
  I8 I 0.12750 0.42096 0.58256 1.00000
  I9 I 0.42096 0.12750 0.08256 1.00000
  I10 I 0.12750 0.42096 0.91744 1.00000
  I11 I 0.57904 0.87250 0.58256 1.00000
  I12 I 0.87250 0.57904 0.41744 1.00000
  I13 I 0.57904 0.87250 0.91744 1.00000
  I14 I 0.87250 0.57904 0.08256 1.00000
  I15 I 0.87765 0.12235 0.41988 1.00000
  I16 I 0.12235 0.87765 0.58012 1.00000
  I17 I 0.87765 0.12235 0.08012 1.00000
  I18 I 0.12235 0.87765 0.91988 1.00000
  N1 N 0.14413 0.85587 0.25000 1.00000
  N2 N 0.85587 0.14413 0.75000 1.00000
  N3 N 0.54714 0.69109 0.40872 1.00000
  N4 N 0.69109 0.54714 0.59128 1.00000
  N5 N 0.54714 0.69109 0.09128 1.00000
  N6 N 0.69109 0.54714 0.90872 1.00000
  N7 N 0.45286 0.30891 0.59128 1.00000
  N8 N 0.30891 0.45286 0.40872 1.00000
  N9 N 0.45286 0.30891 0.90872 1.00000
  N10 N 0.30891 0.45286 0.09128 1.00000
  N11 N 0.30727 0.69273 0.41648 1.00000
  N12 N 0.69273 0.30727 0.58352 1.00000
  N13 N 0.30727 0.69273 0.08352 1.00000
  N14 N 0.69273 0.30727 0.91648 1.00000
  N15 N 0.90391 0.85807 0.25000 1.00000
  N16 N 0.85807 0.90391 0.75000 1.00000
  N17 N 0.09609 0.14193 0.75000 1.00000
  N18 N 0.14193 0.09609 0.25000 1.00000

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