Al2Cr4Se9

Alexandria ALEX

Alex-ID: agm005642172 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Al2Cr4Se9

Alex-ID

agm005642172

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

612.41

Å³

晶胞参数 a

6.4177

晶胞参数 b

6.4178

晶胞参数 c

17.1686

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Al2Cr4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0437

eV/atom

形成能

-0.5900

eV/atom

校正后总能量

-172.5008

原始总能量

-172.5008

电子结构

间接带隙

0.2594

直接带隙

0.5181

费米能级态密度

-0.4264

总磁矩

23.9951

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Al2Se3 Cr2Se3

计算时间

2023-06-16 22:22:32.288242

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: agm005642172).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005642172
data_agm005642172
_cell_length_a     6.41775
_cell_length_b     6.41785
_cell_length_c     17.16865
_cell_angle_alpha  89.99766
_cell_angle_beta   90.00022
_cell_angle_gamma  60.00032
_cell_volume       612.40686
_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 0.99973 0.00008 0.34705 1.00000
  Al2 Al 0.99978 0.99998 0.15295 1.00000
  Al3 Al 0.00027 0.99992 0.65295 1.00000
  Al4 Al 0.00022 0.00002 0.84705 1.00000
  Cr1 Cr 0.33336 0.33335 0.98724 1.00000
  Cr2 Cr 0.33330 0.33335 0.48724 1.00000
  Cr3 Cr 0.66664 0.66665 0.01276 1.00000
  Cr4 Cr 0.33307 0.33337 0.17899 1.00000
  Cr5 Cr 0.66670 0.66665 0.51276 1.00000
  Cr6 Cr 0.66641 0.66670 0.32101 1.00000
  Cr7 Cr 0.33359 0.33330 0.67899 1.00000
  Cr8 Cr 0.66693 0.66663 0.82101 1.00000
  Se1 Se 0.00024 0.30988 0.75000 1.00000
  Se2 Se 0.31017 0.69004 0.75001 1.00000
  Se3 Se 0.69039 0.99997 0.75000 1.00000
  Se4 Se 0.99976 0.69012 0.25000 1.00000
  Se5 Se 0.68983 0.30996 0.24999 1.00000
  Se6 Se 0.30961 0.00003 0.25000 1.00000
  Se7 Se 0.66523 0.97378 0.41712 1.00000
  Se8 Se 0.97365 0.36087 0.41714 1.00000
  Se9 Se 0.36066 0.66554 0.41718 1.00000
  Se10 Se 0.63899 0.02624 0.08288 1.00000
  Se11 Se 0.33448 0.63918 0.08286 1.00000
  Se12 Se 0.02618 0.33450 0.08282 1.00000
  Se13 Se 0.33477 0.02622 0.58288 1.00000
  Se14 Se 0.02635 0.63913 0.58286 1.00000
  Se15 Se 0.63934 0.33446 0.58282 1.00000
  Se16 Se 0.36101 0.97376 0.91712 1.00000
  Se17 Se 0.66552 0.36082 0.91714 1.00000
  Se18 Se 0.97382 0.66550 0.91718 1.00000

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