AcBSe3

Alexandria ALEX

Alex-ID: agm005758408 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

AcBSe3

Alex-ID

agm005758408

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

523.00

Å³

晶胞参数 a

6.0085

晶胞参数 b

8.4022

晶胞参数 c

10.4366

α 角

90.00

β 角

96.97

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

AcBSe3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0775

eV/atom

形成能

-1.0454

eV/atom

校正后总能量

-105.9394

原始总能量

-105.9394

电子结构

间接带隙

1.2623

直接带隙

1.4647

费米能级态密度

-0.0006

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_333_spg14

分解产物

AcSe2 BSe

计算时间

2023-07-02 22:46:53.262411

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: agm005758408).

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 agm005758408
data_agm005758408
_cell_length_a     6.00849
_cell_length_b     8.40219
_cell_length_c     10.43665
_cell_angle_alpha  90.00001
_cell_angle_beta   96.96507
_cell_angle_gamma  89.99998
_cell_volume       523.00040
_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 0.94358 0.60848 0.26701 1.00000
  Ac2 Ac 0.55642 0.10848 0.23299 1.00000
  Ac3 Ac 0.05642 0.39152 0.73299 1.00000
  Ac4 Ac 0.44358 0.89152 0.76701 1.00000
  B1 B 0.43867 0.55841 0.05303 1.00000
  B2 B 0.06133 0.05841 0.44697 1.00000
  B3 B 0.56133 0.44159 0.94697 1.00000
  B4 B 0.93867 0.94159 0.55303 1.00000
  Se1 Se 0.07292 0.70821 0.55678 1.00000
  Se2 Se 0.42708 0.20821 0.94322 1.00000
  Se3 Se 0.92708 0.29179 0.44322 1.00000
  Se4 Se 0.57292 0.79179 0.05678 1.00000
  Se5 Se 0.94466 0.02371 0.74253 1.00000
  Se6 Se 0.55534 0.52371 0.75747 1.00000
  Se7 Se 0.05534 0.97629 0.25747 1.00000
  Se8 Se 0.44466 0.47629 0.24253 1.00000
  Se9 Se 0.61045 0.87392 0.48773 1.00000
  Se10 Se 0.88955 0.37392 0.01227 1.00000
  Se11 Se 0.38955 0.12608 0.51227 1.00000
  Se12 Se 0.11045 0.62608 0.98773 1.00000

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