B3C20

Alexandria ALEX

Alex-ID: agm070938240 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

B3C20

Alex-ID

agm070938240

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

147.16

Å³

晶胞参数 a

6.6778

晶胞参数 b

6.6774

晶胞参数 c

5.1216

α 角

67.45

β 角

67.45

γ 角

45.10

组成

元素组成（原子分数）

组成信息

化学式

B3C20

3.00 · 13.0%

20.00 · 87.0%

能量与稳定性

凸包上方能量

0.5221

eV/atom

形成能

0.5055

eV/atom

校正后总能量

-192.8838

原始总能量

-192.8838

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.5844

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B20_23_spg139

分解产物

B4C C

计算时间

2024-07-18 17:06:08.152990

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: agm070938240).

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 agm070938240
data_agm070938240
_cell_length_a     6.67783
_cell_length_b     6.67740
_cell_length_c     5.12158
_cell_angle_alpha  67.45450
_cell_angle_beta   67.44562
_cell_angle_gamma  45.09988
_cell_volume       147.16061
_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 0.50000 0.50000 0.50000 1.00000
  B2 B 0.64378 0.64378 0.35622 1.00000
  B3 B 0.35622 0.35622 0.64378 1.00000
  C1 C 0.77339 0.47229 0.87720 1.00000
  C2 C 0.22661 0.52771 0.12280 1.00000
  C3 C 0.87713 0.87720 0.47229 1.00000
  C4 C 0.12287 0.12280 0.52771 1.00000
  C5 C 0.87720 0.87713 0.77339 1.00000
  C6 C 0.12280 0.12287 0.22661 1.00000
  C7 C 0.47229 0.77339 0.87713 1.00000
  C8 C 0.52771 0.22661 0.12287 1.00000
  C9 C 0.43706 0.93079 0.06921 1.00000
  C10 C 0.56294 0.06921 0.93079 1.00000
  C11 C 0.06921 0.56294 0.43706 1.00000
  C12 C 0.93079 0.43706 0.56294 1.00000
  C13 C 0.00002 0.99998 0.78463 1.00000
  C14 C 0.99998 0.00002 0.21537 1.00000
  C15 C 0.21537 0.78463 0.99998 1.00000
  C16 C 0.78463 0.21537 0.00002 1.00000
  C17 C 0.43724 0.93058 0.56276 1.00000
  C18 C 0.56276 0.06942 0.43724 1.00000
  C19 C 0.06942 0.56276 0.93058 1.00000
  C20 C 0.93058 0.43724 0.06942 1.00000

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