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B7C5

Alexandria ALEX

Alex-ID: agm006149082 · 空间群: Cm (#8)

基础信息

化学式
B7C5
Alex-ID
agm006149082
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
94.50
ų
晶胞参数 a
6.8778
Å
晶胞参数 b
6.8778
Å
晶胞参数 c
5.1230
Å
α 角
93.62
°
β 角
93.62
°
γ 角
23.00
°

组成

元素组成(原子分数)
组成信息
化学式
B7C5
B
7.00 · 58.3%
C
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.3512
eV/atom
形成能
0.2769
eV/atom
校正后总能量
-89.5391
eV
原始总能量
-89.5391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
2.0397
总磁矩
0.3284
μB

其他信息

原型 ID

A5B7_249_spg8

分解产物

B4C C

计算时间

2023-08-18 11:44:31.269928

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: agm006149082).

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 agm006149082
data_agm006149082
_cell_length_a     6.87784
_cell_length_b     6.87784
_cell_length_c     5.12304
_cell_angle_alpha  93.62241
_cell_angle_beta   93.62241
_cell_angle_gamma  23.00198
_cell_volume       94.50197
_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 0.04226 0.04226 0.82684 1.00000
  B2 B 0.87148 0.87148 0.38852 1.00000
  B3 B 0.20912 0.20912 0.25409 1.00000
  B4 B 0.99755 0.99755 0.50007 1.00000
  B5 B 0.55361 0.55361 0.38595 1.00000
  B6 B 0.36892 0.36892 0.80834 1.00000
  B7 B 0.70784 0.70784 0.95257 1.00000
  C1 C 0.32511 0.32511 0.28771 1.00000
  C2 C 0.91348 0.91348 0.71748 1.00000
  C3 C 0.64626 0.64626 0.23489 1.00000
  C4 C 0.27433 0.27433 0.97265 1.00000
  C5 C 0.59005 0.59005 0.92090 1.00000
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