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AlC3

Alexandria ALEX

Alex-ID: agm005491932 · 空间群: Cmcm (#63)

基础信息

化学式
AlC3
Alex-ID
agm005491932
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
75.26
ų
晶胞参数 a
6.8730
Å
晶胞参数 b
6.8730
Å
晶胞参数 c
2.5099
Å
α 角
90.00
°
β 角
90.00
°
γ 角
140.60
°

组成

元素组成(原子分数)
组成信息
化学式
AlC3
Al
2.00 · 25.0%
C
6.00 · 75.0%

能量与稳定性

凸包上方能量
1.6445
eV/atom
形成能
1.6055
eV/atom
校正后总能量
-49.9903
eV
原始总能量
-49.9903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0500
eV
费米能级态密度
1.9959
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_988_spg63

分解产物

Al4C3 C

计算时间

2023-03-18 09:52:41.573036

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: agm005491932).

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 agm005491932
data_agm005491932
_cell_length_a     6.87303
_cell_length_b     6.87303
_cell_length_c     2.50987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.59664
_cell_volume       75.26076
_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
  Al1 Al 0.65625 0.34375 0.25000 1.00000
  Al2 Al 0.34375 0.65625 0.75000 1.00000
  C1 C 0.19288 0.80712 0.25000 1.00000
  C2 C 0.80712 0.19288 0.75000 1.00000
  C3 C 0.03414 0.27649 0.25000 1.00000
  C4 C 0.96586 0.72351 0.75000 1.00000
  C5 C 0.27649 0.03414 0.75000 1.00000
  C6 C 0.72351 0.96586 0.25000 1.00000
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