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B2C20O

Alexandria ALEX

Alex-ID: agm070938201 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
B2C20O
Alex-ID
agm070938201
元素数
3
位点数
23
空间群
Fmmm (#69)
晶系
orthorhombic
体积
146.67
ų
晶胞参数 a
5.1637
Å
晶胞参数 b
5.1637
Å
晶胞参数 c
6.6771
Å
α 角
65.69
°
β 角
65.69
°
γ 角
86.28
°

组成

元素组成（原子分数）
组成信息
化学式
B2C20O
B
2.00 · 8.7%
C
20.00 · 87.0%
O
1.00 · 4.3%

能量与稳定性

凸包上方能量
0.4349
eV/atom
形成能
0.2212
eV/atom
校正后总能量
-197.7023
eV
原始总能量
-197.0000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1038
eV
费米能级态密度
0.4237
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C20_2_spg69

分解产物

B6O C B2O3

计算时间

2024-07-18 16:49:06.485186

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: agm070938201).

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 agm070938201
data_agm070938201
_cell_length_a     5.16372
_cell_length_b     5.16372
_cell_length_c     6.67708
_cell_angle_alpha  65.68501
_cell_angle_beta   65.68501
_cell_angle_gamma  86.28096
_cell_volume       146.67363
_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 0.12965 0.12965 0.24091 1.00000
  B2 B 0.87035 0.87035 0.75909 1.00000
  C1 C 0.97185 0.61496 0.25369 1.00000
  C2 C 0.02815 0.38504 0.74631 1.00000
  C3 C 0.38504 0.02815 0.74631 1.00000
  C4 C 0.61496 0.97185 0.25369 1.00000
  C5 C 0.36867 0.72564 0.74628 1.00000
  C6 C 0.63133 0.27436 0.25372 1.00000
  C7 C 0.27436 0.63133 0.25372 1.00000
  C8 C 0.72564 0.36867 0.74628 1.00000
  C9 C 0.46471 0.46471 0.12079 1.00000
  C10 C 0.53529 0.53529 0.87921 1.00000
  C11 C 0.08560 0.08560 0.87930 1.00000
  C12 C 0.91440 0.91440 0.12070 1.00000
  C13 C 0.49361 0.71324 0.50000 1.00000
  C14 C 0.50639 0.28676 0.50000 1.00000
  C15 C 0.28676 0.50639 0.50000 1.00000
  C16 C 0.71324 0.49361 0.50000 1.00000
  C17 C 0.41309 0.95237 0.13452 1.00000
  C18 C 0.58691 0.04763 0.86548 1.00000
  C19 C 0.04763 0.58691 0.86548 1.00000
  C20 C 0.95237 0.41309 0.13452 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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