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Si2BAsH29C9N

Alexandria ALEX

Alex-ID: agm005263129 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Si2BAsH29C9N
Alex-ID
agm005263129
元素数
6
位点数
86
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
925.26
ų
晶胞参数 a
9.3379
Å
晶胞参数 b
9.3379
Å
晶胞参数 c
11.3065
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.20
°

组成

元素组成（原子分数）
组成信息
化学式
Si2BAsH29C9N
Si
4.00 · 4.7%
B
2.00 · 2.3%
As
2.00 · 2.3%
H
58.00 · 67.4%
C
18.00 · 20.9%
N
2.00 · 2.3%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.2969
eV/atom
校正后总能量
-439.7168
eV
原始总能量
-439.7168
eV

电子结构

间接带隙
3.5529
eV
直接带隙
3.5529
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E9F29_0_spg36

分解产物

SiAs2 SiC H4C BN As

计算时间

2024-10-04 21:31:34

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: agm005263129).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005263129
data_agm005263129
_cell_length_a     9.33794
_cell_length_b     9.33794
_cell_length_c     11.30648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.19908
_cell_volume       925.25951
_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 0.97031 0.21547 0.27330 1.00000
  Si2 Si 0.21547 0.97031 0.27330 1.00000
  Si3 Si 0.02969 0.78453 0.77330 1.00000
  Si4 Si 0.78453 0.02969 0.77330 1.00000
  B1 B 0.35234 0.35234 0.35187 1.00000
  B2 B 0.64766 0.64766 0.85187 1.00000
  As1 As 0.15644 0.15644 0.38620 1.00000
  As2 As 0.84356 0.84356 0.88620 1.00000
  H1 H 0.31811 0.45056 0.30055 1.00000
  H2 H 0.45056 0.31811 0.30055 1.00000
  H3 H 0.68189 0.54944 0.80055 1.00000
  H4 H 0.54944 0.68189 0.80055 1.00000
  H5 H 0.82138 0.38471 0.32061 1.00000
  H6 H 0.38471 0.82138 0.32061 1.00000
  H7 H 0.17862 0.61529 0.82061 1.00000
  H8 H 0.61529 0.17862 0.82061 1.00000
  H9 H 0.86994 0.30733 0.45267 1.00000
  H10 H 0.30733 0.86994 0.45267 1.00000
  H11 H 0.13006 0.69267 0.95267 1.00000
  H12 H 0.69267 0.13006 0.95267 1.00000
  H13 H 0.00852 0.46262 0.37986 1.00000
  H14 H 0.46262 0.00852 0.37986 1.00000
  H15 H 0.99148 0.53738 0.87986 1.00000
  H16 H 0.53738 0.99148 0.87986 1.00000
  H17 H 0.75757 0.97515 0.33136 1.00000
  H18 H 0.97515 0.75757 0.33136 1.00000
  H19 H 0.24243 0.02485 0.83136 1.00000
  H20 H 0.02485 0.24243 0.83136 1.00000
  H21 H 0.70066 0.07403 0.21632 1.00000
  H22 H 0.07403 0.70066 0.21632 1.00000
  H23 H 0.29934 0.92597 0.71632 1.00000
  H24 H 0.92597 0.29934 0.71632 1.00000
  H25 H 0.81801 0.96480 0.18282 1.00000
  H26 H 0.96480 0.81801 0.18282 1.00000
  H27 H 0.18199 0.03520 0.68282 1.00000
  H28 H 0.03520 0.18199 0.68282 1.00000
  H29 H 0.05950 0.22335 0.06377 1.00000
  H30 H 0.22335 0.05950 0.06377 1.00000
  H31 H 0.94050 0.77665 0.56377 1.00000
  H32 H 0.77665 0.94050 0.56377 1.00000
  H33 H 0.94701 0.34116 0.08268 1.00000
  H34 H 0.34116 0.94701 0.08268 1.00000
  H35 H 0.05299 0.65884 0.58268 1.00000
  H36 H 0.65884 0.05299 0.58268 1.00000
  H37 H 0.13973 0.40602 0.13192 1.00000
  H38 H 0.40602 0.13973 0.13192 1.00000
  H39 H 0.86027 0.59398 0.63192 1.00000
  H40 H 0.59398 0.86027 0.63192 1.00000
  H41 H 0.62238 0.62238 0.52949 1.00000
  H42 H 0.37762 0.37762 0.02949 1.00000
  H43 H 0.64720 0.53034 0.39548 1.00000
  H44 H 0.53034 0.64720 0.39548 1.00000
  H45 H 0.35280 0.46966 0.89548 1.00000
  H46 H 0.46966 0.35280 0.89548 1.00000
  H47 H 0.53708 0.38048 0.62989 1.00000
  H48 H 0.38048 0.53708 0.62989 1.00000
  H49 H 0.46292 0.61952 0.12989 1.00000
  H50 H 0.61952 0.46292 0.12989 1.00000
  H51 H 0.38251 0.22281 0.56957 1.00000
  H52 H 0.22281 0.38251 0.56957 1.00000
  H53 H 0.61749 0.77719 0.06957 1.00000
  H54 H 0.77719 0.61749 0.06957 1.00000
  H55 H 0.56301 0.28864 0.49568 1.00000
  H56 H 0.28864 0.56301 0.49568 1.00000
  H57 H 0.43699 0.71136 0.99568 1.00000
  H58 H 0.71136 0.43699 0.99568 1.00000
  C1 C 0.91253 0.35577 0.36554 1.00000
  C2 C 0.35577 0.91253 0.36554 1.00000
  C3 C 0.08747 0.64423 0.86554 1.00000
  C4 C 0.64423 0.08747 0.86554 1.00000
  C5 C 0.79543 0.04027 0.24927 1.00000
  C6 C 0.04027 0.79543 0.24927 1.00000
  C7 C 0.20457 0.95973 0.74927 1.00000
  C8 C 0.95973 0.20457 0.74927 1.00000
  C9 C 0.03590 0.30499 0.12391 1.00000
  C10 C 0.30499 0.03590 0.12391 1.00000
  C11 C 0.96410 0.69501 0.62391 1.00000
  C12 C 0.69501 0.96410 0.62391 1.00000
  C13 C 0.56723 0.56723 0.44751 1.00000
  C14 C 0.43277 0.43277 0.94751 1.00000
  C15 C 0.48206 0.32345 0.54833 1.00000
  C16 C 0.32345 0.48206 0.54833 1.00000
  C17 C 0.51794 0.67655 0.04833 1.00000
  C18 C 0.67655 0.51794 0.04833 1.00000
  N1 N 0.43082 0.43082 0.47633 1.00000
  N2 N 0.56918 0.56918 0.97633 1.00000
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