导航

HEAS Data Platform · 材料科学计算数据库

C

Alexandria ALEX

Alex-ID: agm005498745 · 空间群: Cmmm (#65)

基础信息

化学式
C
Alex-ID
agm005498745
元素数
1
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
58.12
ų
晶胞参数 a
3.7023
Å
晶胞参数 b
3.7023
Å
晶胞参数 c
4.2761
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.46
°

组成

元素组成(原子分数)
组成信息
化学式
C
C
8.00 · 100.0%

能量与稳定性

凸包上方能量
0.5051
eV/atom
形成能
0.5051
eV/atom
校正后总能量
-69.7505
eV
原始总能量
-69.7505
eV

电子结构

间接带隙
0.5489
eV
直接带隙
1.3848
eV
费米能级态密度
-0.0384
总磁矩
0.0000
μB

其他信息

原型 ID

A_394_spg65

分解产物

C

计算时间

2023-03-18 17:04:44.080456

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: agm005498745).

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 agm005498745
data_agm005498745
_cell_length_a     3.70228
_cell_length_b     3.70228
_cell_length_c     4.27607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.45503
_cell_volume       58.11623
_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 0.85017 0.14983 0.68079 1.00000
  C2 C 0.14983 0.85017 0.68079 1.00000
  C3 C 0.85017 0.14983 0.31921 1.00000
  C4 C 0.14983 0.85017 0.31921 1.00000
  C5 C 0.50000 0.00000 0.84294 1.00000
  C6 C 0.00000 0.50000 0.15706 1.00000
  C7 C 0.50000 0.00000 0.15706 1.00000
  C8 C 0.00000 0.50000 0.84294 1.00000
获取直接链接