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B5C7

Alexandria ALEX

Alex-ID: agm006149183 · 空间群: P1 (#1)

基础信息

化学式
B5C7
Alex-ID
agm006149183
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
78.86
ų
晶胞参数 a
4.7000
Å
晶胞参数 b
4.6194
Å
晶胞参数 c
4.4804
Å
α 角
102.47
°
β 角
96.09
°
γ 角
120.75
°

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
0.4493
eV/atom
形成能
0.3961
eV/atom
校正后总能量
-93.2007
eV
原始总能量
-93.2007
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
2.5833
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_181_spg8

分解产物

B4C C

计算时间

2023-08-18 10:51:16.913696

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: agm006149183).

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 agm006149183
data_agm006149183
_cell_length_a     4.70000
_cell_length_b     4.61936
_cell_length_c     4.48039
_cell_angle_alpha  102.46529
_cell_angle_beta   96.09085
_cell_angle_gamma  120.74978
_cell_volume       78.86451
_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 0.02028 0.70235 0.10194 1.00000
  B2 B 0.51446 0.49865 0.51349 1.00000
  B3 B 0.38310 0.66386 0.01916 1.00000
  B4 B 0.19794 0.59141 0.64921 1.00000
  B5 B 0.77144 0.10520 0.47689 1.00000
  C1 C 0.16123 0.84594 0.49207 1.00000
  C2 C 0.37710 0.35707 0.13116 1.00000
  C3 C 0.73758 0.06516 0.11328 1.00000
  C4 C 0.65384 0.31938 0.99566 1.00000
  C5 C 0.53124 0.19389 0.63573 1.00000
  C6 C 0.00671 0.01944 0.98974 1.00000
  C7 C 0.89508 0.88765 0.63166 1.00000
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