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B3C2

Alexandria ALEX

Alex-ID: agm006147366 · 空间群: Imma (#74)

基础信息

化学式
B3C2
Alex-ID
agm006147366
元素数
2
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
67.85
ų
晶胞参数 a
6.7819
Å
晶胞参数 b
6.7819
Å
晶胞参数 c
6.7819
Å
α 角
159.62
°
β 角
141.25
°
γ 角
44.17
°

组成

元素组成(原子分数)
组成信息
化学式
B3C2
B
6.00 · 60.0%
C
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.4697
eV/atom
形成能
0.3932
eV/atom
校正后总能量
-73.0278
eV
原始总能量
-73.0278
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1101
eV
费米能级态密度
1.7898
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_1110_spg74

分解产物

B4C C

计算时间

2023-08-18 15:41:45.163460

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: agm006147366).

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 agm006147366
data_agm006147366
_cell_length_a     6.78189
_cell_length_b     6.78189
_cell_length_c     6.78189
_cell_angle_alpha  159.62253
_cell_angle_beta   141.24986
_cell_angle_gamma  44.16783
_cell_volume       67.84834
_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 0.83326 0.93777 0.89549 1.00000
  B2 B 0.54228 0.43777 0.10451 1.00000
  B3 B 0.65375 0.75000 0.90375 1.00000
  B4 B 0.34625 0.25000 0.09625 1.00000
  B5 B 0.45772 0.56223 0.89549 1.00000
  B6 B 0.16674 0.06223 0.10451 1.00000
  C1 C 0.19447 0.35043 0.84404 1.00000
  C2 C 0.00639 0.85043 0.15596 1.00000
  C3 C 0.99361 0.14957 0.84404 1.00000
  C4 C 0.80553 0.64957 0.15596 1.00000
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