导航

HEAS Data Platform · 材料科学计算数据库

B7C3

Alexandria ALEX

Alex-ID: agm006147494 · 空间群: Imm2 (#44)

基础信息

化学式
B7C3
Alex-ID
agm006147494
元素数
2
位点数
10
空间群
Imm2 (#44)
晶系
orthorhombic
体积
68.94
ų
晶胞参数 a
11.9261
Å
晶胞参数 b
11.9261
Å
晶胞参数 c
11.9261
Å
α 角
168.75
°
β 角
167.97
°
γ 角
16.50
°

组成

元素组成(原子分数)
组成信息
化学式
B7C3
B
7.00 · 70.0%
C
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.5015
eV/atom
形成能
0.4123
eV/atom
校正后总能量
-70.2912
eV
原始总能量
-70.2912
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
2.3802
总磁矩
-0.0002
μB

其他信息

原型 ID

A3B7_96_spg44

分解产物

B4C C

计算时间

2023-08-18 16:12:45.653768

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: agm006147494).

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 agm006147494
data_agm006147494
_cell_length_a     11.92612
_cell_length_b     11.92612
_cell_length_c     11.92612
_cell_angle_alpha  168.75486
_cell_angle_beta   167.96951
_cell_angle_gamma  16.49619
_cell_volume       68.94285
_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 0.79587 0.79587 1.00000 1.00000
  B2 B 0.85255 0.35255 0.50000 1.00000
  B3 B 0.59194 0.59194 1.00000 1.00000
  B4 B 0.65001 0.15001 0.50000 1.00000
  B5 B 0.40642 0.40642 1.00000 1.00000
  B6 B 0.46429 0.96429 0.50000 1.00000
  B7 B 0.24069 0.74069 0.50000 1.00000
  C1 C 0.19235 0.19235 0.00000 1.00000
  C2 C 0.00975 0.00975 0.00000 1.00000
  C3 C 0.04614 0.54614 0.50000 1.00000
获取直接链接