SiH14C6(NO2)2

Alexandria ALEX

Alex-ID: agm005281871 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

SiH14C6(NO2)2

Alex-ID

agm005281871

元素数

位点数

108

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

1,118.47

Å³

晶胞参数 a

6.7874

晶胞参数 b

8.0802

晶胞参数 c

20.3937

α 角

90.00

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

SiH14C6(NO2)2

4.00 · 3.7%

56.00 · 51.9%

24.00 · 22.2%

8.00 · 7.4%

16.00 · 14.8%

能量与稳定性

凸包上方能量

0.2498

eV/atom

形成能

-0.6545

eV/atom

校正后总能量

-638.1304

原始总能量

-626.8938

电子结构

间接带隙

5.3040

直接带隙

5.3040

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6E14_4_spg19

分解产物

H5NO H4C SiO2 C

计算时间

2024-10-04 15:33:55

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: agm005281871).

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 agm005281871
data_agm005281871
_cell_length_a     6.78744
_cell_length_b     8.08022
_cell_length_c     20.39372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1118.47358
_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
  Si1 Si 0.21041 0.32284 0.67617 1.00000
  Si2 Si 0.28959 0.67716 0.17617 1.00000
  Si3 Si 0.71041 0.17716 0.32383 1.00000
  Si4 Si 0.78959 0.82284 0.82383 1.00000
  H1 H 0.27523 0.15273 0.57410 1.00000
  H2 H 0.22477 0.84727 0.07410 1.00000
  H3 H 0.77523 0.34727 0.42590 1.00000
  H4 H 0.72477 0.65273 0.92590 1.00000
  H5 H 0.28961 0.62442 0.66301 1.00000
  H6 H 0.21039 0.37558 0.16301 1.00000
  H7 H 0.78961 0.87558 0.33699 1.00000
  H8 H 0.71039 0.12442 0.83699 1.00000
  H9 H 0.17969 0.54719 0.59059 1.00000
  H10 H 0.32031 0.45281 0.09059 1.00000
  H11 H 0.67969 0.95281 0.40941 1.00000
  H12 H 0.82031 0.04719 0.90941 1.00000
  H13 H 0.27774 0.02602 0.64493 1.00000
  H14 H 0.22226 0.97398 0.14493 1.00000
  H15 H 0.77774 0.47398 0.35507 1.00000
  H16 H 0.72226 0.52602 0.85507 1.00000
  H17 H 0.79758 0.66751 0.50834 1.00000
  H18 H 0.70242 0.33249 0.00834 1.00000
  H19 H 0.29758 0.83249 0.49166 1.00000
  H20 H 0.20242 0.16751 0.99166 1.00000
  H21 H 0.35419 0.17175 0.77125 1.00000
  H22 H 0.14581 0.82825 0.27125 1.00000
  H23 H 0.85419 0.32825 0.22875 1.00000
  H24 H 0.64581 0.67175 0.72875 1.00000
  H25 H 0.78865 0.47062 0.54370 1.00000
  H26 H 0.71135 0.52938 0.04370 1.00000
  H27 H 0.28865 0.02938 0.45630 1.00000
  H28 H 0.21135 0.97062 0.95630 1.00000
  H29 H 0.62660 0.13643 0.52061 1.00000
  H30 H 0.87340 0.86357 0.02061 1.00000
  H31 H 0.12660 0.36357 0.47939 1.00000
  H32 H 0.37340 0.63643 0.97939 1.00000
  H33 H 0.54341 0.25531 0.72068 1.00000
  H34 H 0.95659 0.74469 0.22068 1.00000
  H35 H 0.04341 0.24469 0.27932 1.00000
  H36 H 0.45659 0.75531 0.77932 1.00000
  H37 H 0.67656 0.96441 0.57004 1.00000
  H38 H 0.82344 0.03559 0.07004 1.00000
  H39 H 0.17656 0.53559 0.42996 1.00000
  H40 H 0.32344 0.46441 0.92996 1.00000
  H41 H 0.41232 0.38591 0.77547 1.00000
  H42 H 0.08768 0.61409 0.27547 1.00000
  H43 H 0.91232 0.11409 0.22453 1.00000
  H44 H 0.58768 0.88591 0.72453 1.00000
  H45 H 0.97544 0.45522 0.75328 1.00000
  H46 H 0.52456 0.54478 0.25328 1.00000
  H47 H 0.47544 0.04478 0.24672 1.00000
  H48 H 0.02456 0.95522 0.74672 1.00000
  H49 H 0.85493 0.40847 0.67775 1.00000
  H50 H 0.64507 0.59153 0.17775 1.00000
  H51 H 0.35493 0.09153 0.32225 1.00000
  H52 H 0.14507 0.90847 0.82225 1.00000
  H53 H 0.90358 0.24946 0.73586 1.00000
  H54 H 0.59642 0.75054 0.23586 1.00000
  H55 H 0.40358 0.25054 0.26414 1.00000
  H56 H 0.09642 0.74946 0.76414 1.00000
  C1 C 0.55787 0.62597 0.56752 1.00000
  C2 C 0.94213 0.37403 0.06752 1.00000
  C3 C 0.05787 0.87403 0.43248 1.00000
  C4 C 0.44213 0.12597 0.93248 1.00000
  C5 C 0.89144 0.14932 0.56658 1.00000
  C6 C 0.60856 0.85068 0.06658 1.00000
  C7 C 0.39144 0.35068 0.43342 1.00000
  C8 C 0.10856 0.64932 0.93342 1.00000
  C9 C 0.28625 0.51731 0.62949 1.00000
  C10 C 0.21375 0.48269 0.12949 1.00000
  C11 C 0.78625 0.98269 0.37051 1.00000
  C12 C 0.71375 0.01731 0.87051 1.00000
  C13 C 0.96247 0.36329 0.71379 1.00000
  C14 C 0.53753 0.63671 0.21379 1.00000
  C15 C 0.46247 0.13671 0.28621 1.00000
  C16 C 0.03753 0.86329 0.78621 1.00000
  C17 C 0.20091 0.12938 0.62111 1.00000
  C18 C 0.29909 0.87062 0.12111 1.00000
  C19 C 0.70091 0.37062 0.37889 1.00000
  C20 C 0.79909 0.62938 0.87889 1.00000
  C21 C 0.39764 0.28002 0.74196 1.00000
  C22 C 0.10236 0.71998 0.24196 1.00000
  C23 C 0.89764 0.21998 0.25804 1.00000
  C24 C 0.60236 0.78002 0.75804 1.00000
  N1 N 0.73300 0.58834 0.54096 1.00000
  N2 N 0.76700 0.41166 0.04096 1.00000
  N3 N 0.23300 0.91166 0.45904 1.00000
  N4 N 0.26700 0.08834 0.95904 1.00000
  N5 N 0.71647 0.07913 0.55391 1.00000
  N6 N 0.78353 0.92087 0.05391 1.00000
  N7 N 0.21647 0.42087 0.44609 1.00000
  N8 N 0.28353 0.57913 0.94609 1.00000
  O1 O 0.94633 0.28471 0.54306 1.00000
  O2 O 0.55367 0.71529 0.04306 1.00000
  O3 O 0.44633 0.21529 0.45694 1.00000
  O4 O 0.05367 0.78471 0.95694 1.00000
  O5 O 0.47418 0.76277 0.56397 1.00000
  O6 O 0.02582 0.23723 0.06397 1.00000
  O7 O 0.97418 0.73723 0.43603 1.00000
  O8 O 0.52582 0.26277 0.93603 1.00000
  O9 O 0.00471 0.06124 0.60844 1.00000
  O10 O 0.49529 0.93876 0.10844 1.00000
  O11 O 0.50471 0.43876 0.39156 1.00000
  O12 O 0.99529 0.56124 0.89156 1.00000
  O13 O 0.48057 0.49369 0.60097 1.00000
  O14 O 0.01943 0.50631 0.10097 1.00000
  O15 O 0.98057 0.00631 0.39903 1.00000
  O16 O 0.51943 0.99369 0.89903 1.00000

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