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B9C

Alexandria ALEX

Alex-ID: agm005243403 · 空间群: P1 (#1)

基础信息

化学式
B9C
Alex-ID
agm005243403
元素数
2
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
149.98
ų
晶胞参数 a
4.3138
Å
晶胞参数 b
4.8404
Å
晶胞参数 c
7.3979
Å
α 角
84.87
°
β 角
81.10
°
γ 角
80.01
°

组成

元素组成(原子分数)
组成信息
化学式
B9C
B
18.00 · 90.0%
C
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.3692
eV/atom
形成能
0.3122
eV/atom
校正后总能量
-132.3980
eV
原始总能量
-132.3980
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0541
eV
费米能级态密度
2.9844
总磁矩
0.0000
μB

其他信息

原型 ID

AB9_7_spg1

分解产物

B13C2 B

计算时间

2023-05-08 00:09:23.036513

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: agm005243403).

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 agm005243403
data_agm005243403
_cell_length_a     4.31380
_cell_length_b     4.84036
_cell_length_c     7.39793
_cell_angle_alpha  84.86522
_cell_angle_beta   81.09532
_cell_angle_gamma  80.01264
_cell_volume       149.98494
_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 0.96304 0.26132 0.69713 1.00000
  B2 B 0.90387 0.64580 0.60369 1.00000
  B3 B 0.16924 0.12690 0.04242 1.00000
  B4 B 0.38848 0.56069 0.17992 1.00000
  B5 B 0.81607 0.77351 0.35902 1.00000
  B6 B 0.22127 0.70576 0.43113 1.00000
  B7 B 0.84395 0.97518 0.13851 1.00000
  B8 B 0.37127 0.92479 0.85450 1.00000
  B9 B 0.23853 0.60870 0.86668 1.00000
  B10 B 0.74056 0.96368 0.71380 1.00000
  B11 B 0.81500 0.61469 0.15429 1.00000
  B12 B 0.56720 0.13056 0.29511 1.00000
  B13 B 0.37620 0.10845 0.63194 1.00000
  B14 B 0.60507 0.47358 0.35104 1.00000
  B15 B 0.53550 0.87995 0.05382 1.00000
  B16 B 0.26402 0.47365 0.65782 1.00000
  B17 B 0.65916 0.34717 0.56967 1.00000
  B18 B 0.96316 0.01399 0.89115 1.00000
  C1 C 0.15672 0.45383 0.06139 1.00000
  C2 C 0.40169 0.95778 0.44698 1.00000
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