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AlB2W

Alexandria ALEX

Alex-ID: agm005689455 · 空间群: P2/c (#13)

基础信息

化学式
AlB2W
Alex-ID
agm005689455
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
163.15
ų
晶胞参数 a
4.4540
Å
晶胞参数 b
4.4060
Å
晶胞参数 c
8.5936
Å
α 角
90.00
°
β 角
104.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AlB2W
Al
4.00 · 25.0%
B
8.00 · 50.0%
W
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1828
eV/atom
形成能
-0.0930
eV/atom
校正后总能量
-121.7017
eV
原始总能量
-121.7017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1451
eV
费米能级态密度
2.9053
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7803_spg13

分解产物

Al5W B2W AlB2

计算时间

2023-07-11 19:19:00.998210

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: agm005689455).

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 agm005689455
data_agm005689455
_cell_length_a     4.45396
_cell_length_b     4.40601
_cell_length_c     8.59360
_cell_angle_alpha  90.00000
_cell_angle_beta   104.66836
_cell_angle_gamma  90.00000
_cell_volume       163.14608
_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 0.94959 0.62604 0.64749 1.00000
  Al2 Al 0.05041 0.37396 0.35251 1.00000
  Al3 Al 0.55041 0.62604 0.85251 1.00000
  Al4 Al 0.44959 0.37396 0.14749 1.00000
  B1 B 0.89199 0.37122 0.05542 1.00000
  B2 B 0.10801 0.62878 0.94458 1.00000
  B3 B 0.60801 0.37122 0.44458 1.00000
  B4 B 0.39199 0.62878 0.55542 1.00000
  B5 B 0.59342 0.13475 0.94068 1.00000
  B6 B 0.40658 0.86525 0.05932 1.00000
  B7 B 0.90658 0.13475 0.55932 1.00000
  B8 B 0.09342 0.86525 0.44068 1.00000
  W1 W 0.54872 0.87375 0.35323 1.00000
  W2 W 0.45128 0.12625 0.64677 1.00000
  W3 W 0.95128 0.87375 0.14677 1.00000
  W4 W 0.04872 0.12625 0.85323 1.00000
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