导航

HEAS Data Platform · 材料科学计算数据库

B3C7

Alexandria ALEX

Alex-ID: agm006147295 · 空间群: P1 (#1)

基础信息

化学式
B3C7
Alex-ID
agm006147295
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
62.51
ų
晶胞参数 a
3.5938
Å
晶胞参数 b
4.5625
Å
晶胞参数 c
4.6044
Å
α 角
76.60
°
β 角
111.58
°
γ 角
116.72
°

组成

元素组成(原子分数)
组成信息
化学式
B3C7
B
3.00 · 30.0%
C
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.3948
eV/atom
形成能
0.3566
eV/atom
校正后总能量
-81.0338
eV
原始总能量
-81.0338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7402
总磁矩
0.0000
μB

其他信息

原型 ID

A3B7_93_spg1

分解产物

B4C C

计算时间

2023-08-18 15:41:47.738937

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: agm006147295).

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 agm006147295
data_agm006147295
_cell_length_a     3.59379
_cell_length_b     4.56251
_cell_length_c     4.60441
_cell_angle_alpha  76.59546
_cell_angle_beta   111.57537
_cell_angle_gamma  116.71612
_cell_volume       62.51103
_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 0.63349 0.43362 0.81825 1.00000
  B2 B 0.71473 0.46723 0.45954 1.00000
  B3 B 0.20174 0.80490 0.62788 1.00000
  C1 C 0.33107 0.87950 0.29118 1.00000
  C2 C 0.78834 0.17711 0.39123 1.00000
  C3 C 0.96258 0.29360 0.10820 1.00000
  C4 C 0.38280 0.60164 0.18899 1.00000
  C5 C 0.57338 0.71775 0.91994 1.00000
  C6 C 0.01076 0.01368 0.00183 1.00000
  C7 C 0.15112 0.11097 0.69295 1.00000
获取直接链接