SbHC3(NCl3)3

Alexandria ALEX

Alex-ID: agm005281709 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SbHC3(NCl3)3

Alex-ID

agm005281709

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,757.75

Å³

晶胞参数 a

10.0662

晶胞参数 b

13.9027

晶胞参数 c

15.0453

α 角

56.60

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

SbHC3(NCl3)3

4.00 · 5.9%

12.00 · 17.6%

36.00 · 52.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7047

eV/atom

校正后总能量

-328.6200

原始总能量

-328.6200

电子结构

间接带隙

2.1017

直接带隙

2.1085

费米能级态密度

0.0000

总磁矩

0.0004

μB

其他信息

原型 ID

ABC3D3E9_2_spg14

分解产物

SbHC3(NCl3)3

计算时间

2023-04-30 05:54:25.240199

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: agm005281709).

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 agm005281709
data_agm005281709
_cell_length_a     10.06619
_cell_length_b     13.90269
_cell_length_c     15.04532
_cell_angle_alpha  56.59674
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1757.74699
_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 0.63145 0.75297 0.46716 1.00000
  Sb2 Sb 0.86855 0.75297 0.96716 1.00000
  Sb3 Sb 0.36855 0.24703 0.53284 1.00000
  Sb4 Sb 0.13145 0.24703 0.03284 1.00000
  H1 H 0.69757 0.04428 0.21683 1.00000
  H2 H 0.80243 0.04428 0.71683 1.00000
  H3 H 0.30243 0.95572 0.78317 1.00000
  H4 H 0.19757 0.95572 0.28317 1.00000
  C1 C 0.61934 0.31171 0.96115 1.00000
  C2 C 0.88066 0.31171 0.46115 1.00000
  C3 C 0.38066 0.68829 0.03885 1.00000
  C4 C 0.11934 0.68829 0.53885 1.00000
  C5 C 0.64675 0.22043 0.13823 1.00000
  C6 C 0.85325 0.22043 0.63823 1.00000
  C7 C 0.35325 0.77957 0.86177 1.00000
  C8 C 0.14675 0.77957 0.36177 1.00000
  C9 C 0.65990 0.12099 0.05382 1.00000
  C10 C 0.84010 0.12099 0.55382 1.00000
  C11 C 0.34010 0.87901 0.94618 1.00000
  C12 C 0.15990 0.87901 0.44618 1.00000
  N1 N 0.62114 0.31750 0.04740 1.00000
  N2 N 0.87886 0.31750 0.54740 1.00000
  N3 N 0.37886 0.68250 0.95260 1.00000
  N4 N 0.12114 0.68250 0.45260 1.00000
  N5 N 0.66948 0.11982 0.14489 1.00000
  N6 N 0.83052 0.11982 0.64489 1.00000
  N7 N 0.33052 0.88018 0.85511 1.00000
  N8 N 0.16948 0.88018 0.35511 1.00000
  N9 N 0.63520 0.21582 0.96075 1.00000
  N10 N 0.86480 0.21582 0.46075 1.00000
  N11 N 0.36480 0.78418 0.03925 1.00000
  N12 N 0.13520 0.78418 0.53925 1.00000
  Cl1 Cl 0.80048 0.89785 0.34469 1.00000
  Cl2 Cl 0.69952 0.89785 0.84469 1.00000
  Cl3 Cl 0.19952 0.10215 0.65531 1.00000
  Cl4 Cl 0.30048 0.10215 0.15531 1.00000
  Cl5 Cl 0.46588 0.62051 0.58470 1.00000
  Cl6 Cl 0.03412 0.62051 0.08470 1.00000
  Cl7 Cl 0.53412 0.37949 0.41530 1.00000
  Cl8 Cl 0.96588 0.37949 0.91530 1.00000
  Cl9 Cl 0.75637 0.73039 0.61390 1.00000
  Cl10 Cl 0.74363 0.73039 0.11390 1.00000
  Cl11 Cl 0.24363 0.26961 0.38610 1.00000
  Cl12 Cl 0.25637 0.26961 0.88610 1.00000
  Cl13 Cl 0.51208 0.91197 0.45265 1.00000
  Cl14 Cl 0.98792 0.91197 0.95265 1.00000
  Cl15 Cl 0.48792 0.08803 0.54735 1.00000
  Cl16 Cl 0.01208 0.08803 0.04735 1.00000
  Cl17 Cl 0.51172 0.78706 0.31379 1.00000
  Cl18 Cl 0.98828 0.78706 0.81379 1.00000
  Cl19 Cl 0.48828 0.21294 0.68621 1.00000
  Cl20 Cl 0.01172 0.21294 0.18621 1.00000
  Cl21 Cl 0.75964 0.60632 0.47240 1.00000
  Cl22 Cl 0.74036 0.60632 0.97240 1.00000
  Cl23 Cl 0.24036 0.39368 0.52760 1.00000
  Cl24 Cl 0.25964 0.39368 0.02760 1.00000
  Cl25 Cl 0.65133 0.21600 0.25208 1.00000
  Cl26 Cl 0.84867 0.21600 0.75208 1.00000
  Cl27 Cl 0.34867 0.78400 0.74792 1.00000
  Cl28 Cl 0.15133 0.78400 0.24792 1.00000
  Cl29 Cl 0.59423 0.43542 0.84239 1.00000
  Cl30 Cl 0.90577 0.43542 0.34239 1.00000
  Cl31 Cl 0.40577 0.56458 0.15761 1.00000
  Cl32 Cl 0.09423 0.56458 0.65761 1.00000
  Cl33 Cl 0.68036 0.99501 0.06457 1.00000
  Cl34 Cl 0.81964 0.99501 0.56457 1.00000
  Cl35 Cl 0.31964 0.00499 0.93543 1.00000
  Cl36 Cl 0.18036 0.00499 0.43543 1.00000

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