导航

HEAS Data Platform · 材料科学计算数据库

B5C7

Alexandria ALEX

Alex-ID: agm006148570 · 空间群: P1 (#1)

基础信息

化学式
B5C7
Alex-ID
agm006148570
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
78.37
ų
晶胞参数 a
4.6666
Å
晶胞参数 b
4.5779
Å
晶胞参数 c
5.4146
Å
α 角
105.37
°
β 角
108.37
°
γ 角
45.68
°

组成

元素组成(原子分数)
组成信息
化学式
B5C7
B
5.00 · 41.7%
C
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.4257
eV/atom
形成能
0.3725
eV/atom
校正后总能量
-93.4839
eV
原始总能量
-93.4839
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
2.4569
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_172_spg1

分解产物

B4C C

计算时间

2023-08-18 10:45:19.044989

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: agm006148570).

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 agm006148570
data_agm006148570
_cell_length_a     4.66664
_cell_length_b     4.57791
_cell_length_c     5.41456
_cell_angle_alpha  105.37300
_cell_angle_beta   108.36818
_cell_angle_gamma  45.67757
_cell_volume       78.36693
_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 0.98885 0.99622 0.98630 1.00000
  B2 B 0.29624 0.70236 0.31971 1.00000
  B3 B 0.33887 0.28507 0.13390 1.00000
  B4 B 0.70155 0.67774 0.32114 1.00000
  B5 B 0.33460 0.34457 0.66356 1.00000
  C1 C 0.57980 0.13444 0.42416 1.00000
  C2 C 0.86965 0.44007 0.57987 1.00000
  C3 C 0.98966 0.02434 0.52035 1.00000
  C4 C 0.25081 0.75937 0.75090 1.00000
  C5 C 0.58475 0.05786 0.90434 1.00000
  C6 C 0.65577 0.66539 0.82647 1.00000
  C7 C 0.90946 0.41257 0.06928 1.00000
获取直接链接