AgBSe2

Alexandria ALEX

Alex-ID: agm080427301 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

AgBSe2

Alex-ID

agm080427301

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

535.28

Å³

晶胞参数 a

8.8675

晶胞参数 b

8.8729

晶胞参数 c

8.8518

α 角

109.43

β 角

109.49

γ 角

109.63

组成

元素组成（原子分数）

组成信息

化学式

AgBSe2

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0980

eV/atom

形成能

-0.0214

eV/atom

校正后总能量

-99.5728

原始总能量

-99.5728

电子结构

间接带隙

1.0330

直接带隙

1.0925

费米能级态密度

-0.0703

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_12578_spg199

分解产物

Ag2Se BSe2 BSe

计算时间

2025-02-22 19:12:24

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: agm080427301).

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 agm080427301
data_agm080427301
_cell_length_a     8.86748
_cell_length_b     8.87290
_cell_length_c     8.85181
_cell_angle_alpha  109.42999
_cell_angle_beta   109.48765
_cell_angle_gamma  109.62535
_cell_volume       535.27881
_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
  Ag1 Ag 0.02596 0.25917 0.74884 1.00000
  Ag2 Ag 0.46840 0.21735 0.20670 1.00000
  Ag3 Ag 0.29422 0.01319 0.76414 1.00000
  Ag4 Ag 0.75268 0.53370 0.76174 1.00000
  Ag5 Ag 0.72996 0.74743 0.48290 1.00000
  Ag6 Ag 0.73181 0.24860 0.03789 1.00000
  B1 B 0.45812 0.70985 0.74930 1.00000
  B2 B 0.03977 0.78724 0.25415 1.00000
  B3 B 0.24553 0.53325 0.28559 1.00000
  B4 B 0.75000 0.95879 0.20991 1.00000
  B5 B 0.28953 0.75005 0.03970 1.00000
  B6 B 0.21385 0.24704 0.45895 1.00000
  Se1 Se 0.07072 0.79211 0.03284 1.00000
  Se2 Se 0.23720 0.71410 0.77907 1.00000
  Se3 Se 0.43350 0.45987 0.72043 1.00000
  Se4 Se 0.26697 0.03994 0.47510 1.00000
  Se5 Se 0.71894 0.93492 0.95901 1.00000
  Se6 Se 0.46836 0.75838 0.53741 1.00000
  Se7 Se 0.02534 0.56482 0.29201 1.00000
  Se8 Se 0.77798 0.73619 0.21116 1.00000
  Se9 Se 0.20732 0.27269 0.23220 1.00000
  Se10 Se 0.28948 0.52708 0.06764 1.00000
  Se11 Se 0.54144 0.97526 0.26142 1.00000
  Se12 Se 0.96294 0.21896 0.43193 1.00000

获取直接链接