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B7C5

Alexandria ALEX

Alex-ID: agm006148447 · 空间群: P1 (#1)

基础信息

化学式
B7C5
Alex-ID
agm006148447
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
85.70
ų
晶胞参数 a
6.0960
Å
晶胞参数 b
6.1066
Å
晶胞参数 c
3.7507
Å
α 角
86.51
°
β 角
94.17
°
γ 角
142.02
°

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
0.4637
eV/atom
形成能
0.3893
eV/atom
校正后总能量
-88.1897
eV
原始总能量
-88.1897
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
2.2541
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_170_spg1

分解产物

B4C C

计算时间

2023-08-18 16:02:32.335828

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: agm006148447).

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 agm006148447
data_agm006148447
_cell_length_a     6.09598
_cell_length_b     6.10658
_cell_length_c     3.75065
_cell_angle_alpha  86.51174
_cell_angle_beta   94.16580
_cell_angle_gamma  142.01813
_cell_volume       85.69541
_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 0.19002 0.78572 0.47788 1.00000
  B2 B 0.81335 0.65680 0.25444 1.00000
  B3 B 0.21200 0.34837 0.19441 1.00000
  B4 B 0.37760 0.72688 0.96114 1.00000
  B5 B 0.95617 0.46568 0.78463 1.00000
  B6 B 0.74705 0.10425 0.53615 1.00000
  B7 B 0.35719 0.23343 0.80176 1.00000
  C1 C 0.50941 0.52052 0.49920 1.00000
  C2 C 0.50188 0.01050 0.22914 1.00000
  C3 C 0.65870 0.32416 0.01350 1.00000
  C4 C 0.99527 0.99516 0.99773 1.00000
  C5 C 0.68136 0.82851 0.75003 1.00000
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