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C23He4

Alexandria ALEX

Alex-ID: agm003154403 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
C23He4
Alex-ID
agm003154403
元素数
2
位点数
54
空间群
Pm-3n (#223)
晶系
cubic
体积
309.55
ų
晶胞参数 a
6.7646
Å
晶胞参数 b
6.7646
Å
晶胞参数 c
6.7646
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
C23He4
C
46.00 · 85.2%
He
8.00 · 14.8%

能量与稳定性

凸包上方能量
0.3650
eV/atom
形成能
0.3650
eV/atom
校正后总能量
-404.6528
eV
原始总能量
-404.6528
eV

电子结构

间接带隙
3.5961
eV
直接带隙
3.8391
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A4B23_0_spg223

分解产物

He C

计算时间

2022-05-05 10:41:51.563449

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: agm003154403).

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 agm003154403
data_agm003154403
_cell_length_a     6.76460
_cell_length_b     6.76460
_cell_length_c     6.76460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.54741
_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
  C1 C 0.25000 0.50000 0.00000 1.00000
  C2 C 0.75000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.25000 1.00000
  C4 C 0.50000 0.00000 0.75000 1.00000
  C5 C 0.00000 0.25000 0.50000 1.00000
  C6 C 0.00000 0.75000 0.50000 1.00000
  C7 C 0.31514 0.31514 0.31514 1.00000
  C8 C 0.31514 0.68486 0.68486 1.00000
  C9 C 0.68486 0.31514 0.68486 1.00000
  C10 C 0.68486 0.68486 0.31514 1.00000
  C11 C 0.18486 0.18486 0.18486 1.00000
  C12 C 0.18486 0.81514 0.81514 1.00000
  C13 C 0.81514 0.18486 0.81514 1.00000
  C14 C 0.81514 0.81514 0.18486 1.00000
  C15 C 0.68486 0.68486 0.68486 1.00000
  C16 C 0.68486 0.31514 0.31514 1.00000
  C17 C 0.31514 0.68486 0.31514 1.00000
  C18 C 0.31514 0.31514 0.68486 1.00000
  C19 C 0.81514 0.81514 0.81514 1.00000
  C20 C 0.81514 0.18486 0.18486 1.00000
  C21 C 0.18486 0.81514 0.18486 1.00000
  C22 C 0.18486 0.18486 0.81514 1.00000
  C23 C 0.00000 0.88007 0.30482 1.00000
  C24 C 0.00000 0.11993 0.69518 1.00000
  C25 C 0.00000 0.88007 0.69518 1.00000
  C26 C 0.00000 0.11993 0.30482 1.00000
  C27 C 0.88007 0.30482 0.00000 1.00000
  C28 C 0.88007 0.69518 0.00000 1.00000
  C29 C 0.11993 0.30482 0.00000 1.00000
  C30 C 0.11993 0.69518 0.00000 1.00000
  C31 C 0.30482 0.00000 0.88007 1.00000
  C32 C 0.30482 0.00000 0.11993 1.00000
  C33 C 0.69518 0.00000 0.11993 1.00000
  C34 C 0.69518 0.00000 0.88007 1.00000
  C35 C 0.61993 0.50000 0.19518 1.00000
  C36 C 0.61993 0.50000 0.80482 1.00000
  C37 C 0.38007 0.50000 0.80482 1.00000
  C38 C 0.38007 0.50000 0.19518 1.00000
  C39 C 0.50000 0.19518 0.61993 1.00000
  C40 C 0.50000 0.80482 0.38007 1.00000
  C41 C 0.50000 0.19518 0.38007 1.00000
  C42 C 0.50000 0.80482 0.61993 1.00000
  C43 C 0.19518 0.61993 0.50000 1.00000
  C44 C 0.19518 0.38007 0.50000 1.00000
  C45 C 0.80482 0.61993 0.50000 1.00000
  C46 C 0.80482 0.38007 0.50000 1.00000
  He1 He 0.00000 0.00000 0.00000 1.00000
  He2 He 0.50000 0.50000 0.50000 1.00000
  He3 He 0.25000 0.00000 0.50000 1.00000
  He4 He 0.75000 0.00000 0.50000 1.00000
  He5 He 0.00000 0.50000 0.25000 1.00000
  He6 He 0.00000 0.50000 0.75000 1.00000
  He7 He 0.50000 0.25000 0.00000 1.00000
  He8 He 0.50000 0.75000 0.00000 1.00000
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