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AcAlCl

Alexandria ALEX

Alex-ID: agm017019829 · 空间群: R-3m (#166)

基础信息

化学式
AcAlCl
Alex-ID
agm017019829
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
191.16
ų
晶胞参数 a
4.4700
Å
晶胞参数 b
4.4700
Å
晶胞参数 c
11.3429
Å
α 角
78.63
°
β 角
101.37
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
AcAlCl
Ac
2.00 · 33.3%
Al
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.4861
eV/atom
校正后总能量
-27.1322
eV
原始总能量
-27.1322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1995
eV
费米能级态密度
2.9406
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_38_spg166

分解产物

Ac2Al2Cl AcAl2 AcCl3

计算时间

2025-01-02 03:49:27

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: agm017019829).

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 agm017019829
data_agm017019829
_cell_length_a     4.47002
_cell_length_b     4.47002
_cell_length_c     11.34293
_cell_angle_alpha  78.63056
_cell_angle_beta   101.36944
_cell_angle_gamma  119.98348
_cell_volume       191.15738
_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
  Ac1 Ac 0.43039 0.56961 0.79104 1.00000
  Ac2 Ac 0.56961 0.43039 0.20896 1.00000
  Al1 Al 0.83902 0.16098 0.01713 1.00000
  Al2 Al 0.16098 0.83902 0.98287 1.00000
  Cl1 Cl 0.71342 0.28658 0.64030 1.00000
  Cl2 Cl 0.28658 0.71342 0.35970 1.00000
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