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AlMoCl2

Alexandria ALEX

Alex-ID: agm004039655 · 空间群: Cm (#8)

基础信息

化学式
AlMoCl2
Alex-ID
agm004039655
元素数
3
位点数
4
空间群
Cm (#8)
晶系
monoclinic
体积
101.98
ų
晶胞参数 a
4.9835
Å
晶胞参数 b
4.9841
Å
晶胞参数 c
7.3468
Å
α 角
76.73
°
β 角
76.73
°
γ 角
35.16
°

组成

元素组成(原子分数)
组成信息
化学式
AlMoCl2
Mo
1.00 · 25.0%
Al
1.00 · 25.0%
Cl
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.8856
eV/atom
形成能
-0.4992
eV/atom
校正后总能量
-19.0810
eV
原始总能量
-19.0810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
2.2340
总磁矩
0.5910
μB

其他信息

原型 ID

ABC2_7180_spg8

分解产物

AlMo3 AlCl3

计算时间

2022-05-05 18:54:52

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: agm004039655).

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 agm004039655
data_agm004039655
_cell_length_a     4.98348
_cell_length_b     4.98409
_cell_length_c     7.34680
_cell_angle_alpha  76.73186
_cell_angle_beta   76.73458
_cell_angle_gamma  35.15551
_cell_volume       101.98201
_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
  Mo1 Mo 0.43494 0.43501 0.40155 1.00000
  Al1 Al 0.18080 0.18060 0.32266 1.00000
  Cl1 Cl 0.03091 0.03094 0.11094 1.00000
  Cl2 Cl 0.85335 0.85345 0.66485 1.00000
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