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B10H12C3O2

Alexandria ALEX

Alex-ID: agm005289529 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
B10H12C3O2
Alex-ID
agm005289529
元素数
4
位点数
108
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,201.59
ų
晶胞参数 a
12.5818
Å
晶胞参数 b
7.3651
Å
晶胞参数 c
13.1371
Å
α 角
80.76
°
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
B10H12C3O2
B
40.00 · 37.0%
H
48.00 · 44.4%
C
12.00 · 11.1%
O
8.00 · 7.4%

能量与稳定性

凸包上方能量
0.2339
eV/atom
形成能
-0.3794
eV/atom
校正后总能量
-613.9359
eV
原始总能量
-608.3175
eV

电子结构

间接带隙
4.6948
eV
直接带隙
4.7314
eV
费米能级态密度
0.0000
总磁矩
0.0005
μB

其他信息

原型 ID

A2B3C10D12_1_spg14

分解产物

B6O H4C B2O3

计算时间

2023-05-30 08:16:02.161012

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: agm005289529).

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 agm005289529
data_agm005289529
_cell_length_a     12.58182
_cell_length_b     7.36512
_cell_length_c     13.13710
_cell_angle_alpha  80.76460
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1201.59044
_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
  B1 B 0.53965 0.62847 0.81577 1.00000
  B2 B 0.03965 0.37153 0.68423 1.00000
  B3 B 0.46035 0.37153 0.18423 1.00000
  B4 B 0.96035 0.62847 0.31577 1.00000
  B5 B 0.67715 0.59813 0.78914 1.00000
  B6 B 0.17715 0.40187 0.71086 1.00000
  B7 B 0.32285 0.40187 0.21086 1.00000
  B8 B 0.82285 0.59813 0.28914 1.00000
  B9 B 0.71989 0.78873 0.69651 1.00000
  B10 B 0.21989 0.21127 0.80349 1.00000
  B11 B 0.28011 0.21127 0.30349 1.00000
  B12 B 0.78011 0.78873 0.19651 1.00000
  B13 B 0.60962 0.94012 0.66458 1.00000
  B14 B 0.10962 0.05988 0.83542 1.00000
  B15 B 0.39038 0.05988 0.33542 1.00000
  B16 B 0.89038 0.94012 0.16458 1.00000
  B17 B 0.52698 0.83273 0.87066 1.00000
  B18 B 0.02698 0.16727 0.62934 1.00000
  B19 B 0.47302 0.16727 0.12934 1.00000
  B20 B 0.97302 0.83273 0.37066 1.00000
  B21 B 0.63722 0.68234 0.90262 1.00000
  B22 B 0.13722 0.31766 0.59738 1.00000
  B23 B 0.36278 0.31766 0.09738 1.00000
  B24 B 0.86278 0.68234 0.40262 1.00000
  B25 B 0.74852 0.78193 0.82937 1.00000
  B26 B 0.24852 0.21807 0.67063 1.00000
  B27 B 0.25148 0.21807 0.17063 1.00000
  B28 B 0.75148 0.78193 0.32937 1.00000
  B29 B 0.70654 0.99208 0.75215 1.00000
  B30 B 0.20654 0.00792 0.74785 1.00000
  B31 B 0.29346 0.00792 0.24785 1.00000
  B32 B 0.79346 0.99208 0.25215 1.00000
  B33 B 0.56957 0.02275 0.77845 1.00000
  B34 B 0.06957 0.97725 0.72155 1.00000
  B35 B 0.43043 0.97725 0.22155 1.00000
  B36 B 0.93043 0.02275 0.27845 1.00000
  B37 B 0.65563 0.92653 0.87966 1.00000
  B38 B 0.15563 0.07347 0.62034 1.00000
  B39 B 0.34437 0.07347 0.12034 1.00000
  B40 B 0.84437 0.92653 0.37966 1.00000
  H1 H 0.43088 0.84544 0.70703 1.00000
  H2 H 0.93088 0.15456 0.79297 1.00000
  H3 H 0.56912 0.15456 0.29297 1.00000
  H4 H 0.06912 0.84544 0.20703 1.00000
  H5 H 0.47472 0.51048 0.82159 1.00000
  H6 H 0.97472 0.48952 0.67841 1.00000
  H7 H 0.52528 0.48952 0.17841 1.00000
  H8 H 0.02528 0.51048 0.32159 1.00000
  H9 H 0.70678 0.44770 0.78215 1.00000
  H10 H 0.20678 0.55230 0.71785 1.00000
  H11 H 0.29322 0.55230 0.21785 1.00000
  H12 H 0.79322 0.44770 0.28215 1.00000
  H13 H 0.77799 0.76411 0.62887 1.00000
  H14 H 0.27799 0.23589 0.87113 1.00000
  H15 H 0.22201 0.23589 0.37113 1.00000
  H16 H 0.72201 0.76411 0.12887 1.00000
  H17 H 0.58721 0.00887 0.57937 1.00000
  H18 H 0.08721 0.99113 0.92063 1.00000
  H19 H 0.41279 0.99113 0.42063 1.00000
  H20 H 0.91279 0.00887 0.07937 1.00000
  H21 H 0.45059 0.84674 0.92212 1.00000
  H22 H 0.95059 0.15326 0.57788 1.00000
  H23 H 0.54941 0.15326 0.07788 1.00000
  H24 H 0.04941 0.84674 0.42212 1.00000
  H25 H 0.64458 0.58903 0.98503 1.00000
  H26 H 0.14458 0.41097 0.51497 1.00000
  H27 H 0.35542 0.41097 0.01497 1.00000
  H28 H 0.85542 0.58903 0.48503 1.00000
  H29 H 0.83750 0.76070 0.86053 1.00000
  H30 H 0.33750 0.23930 0.63947 1.00000
  H31 H 0.16250 0.23930 0.13947 1.00000
  H32 H 0.66250 0.76070 0.36053 1.00000
  H33 H 0.76322 0.12086 0.72642 1.00000
  H34 H 0.26322 0.87914 0.77358 1.00000
  H35 H 0.23678 0.87914 0.27358 1.00000
  H36 H 0.73678 0.12086 0.22642 1.00000
  H37 H 0.52149 0.16334 0.76831 1.00000
  H38 H 0.02149 0.83666 0.73169 1.00000
  H39 H 0.47851 0.83666 0.23169 1.00000
  H40 H 0.97851 0.16334 0.26831 1.00000
  H41 H 0.67901 0.00899 0.94767 1.00000
  H42 H 0.17901 0.99101 0.55233 1.00000
  H43 H 0.32099 0.99101 0.05233 1.00000
  H44 H 0.82099 0.00899 0.44767 1.00000
  H45 H 0.58745 0.43917 0.51866 1.00000
  H46 H 0.08745 0.56083 0.98134 1.00000
  H47 H 0.41255 0.56083 0.48134 1.00000
  H48 H 0.91255 0.43917 0.01866 1.00000
  C1 C 0.59370 0.70459 0.69561 1.00000
  C2 C 0.09370 0.29541 0.80439 1.00000
  C3 C 0.40630 0.29541 0.30439 1.00000
  C4 C 0.90630 0.70459 0.19561 1.00000
  C5 C 0.50927 0.83771 0.74246 1.00000
  C6 C 0.00927 0.16229 0.75754 1.00000
  C7 C 0.49073 0.16229 0.25754 1.00000
  C8 C 0.99073 0.83771 0.24246 1.00000
  C9 C 0.55171 0.61180 0.60870 1.00000
  C10 C 0.05171 0.38820 0.89130 1.00000
  C11 C 0.44829 0.38820 0.39130 1.00000
  C12 C 0.94829 0.61180 0.10870 1.00000
  O1 O 0.61900 0.49591 0.57859 1.00000
  O2 O 0.11900 0.50409 0.92141 1.00000
  O3 O 0.38100 0.50409 0.42141 1.00000
  O4 O 0.88100 0.49591 0.07859 1.00000
  O5 O 0.46167 0.64902 0.57286 1.00000
  O6 O 0.96167 0.35098 0.92714 1.00000
  O7 O 0.53833 0.35098 0.42714 1.00000
  O8 O 0.03833 0.64902 0.07286 1.00000
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