导航

HEAS Data Platform · 材料科学计算数据库

CsAc2AgSe4

Alexandria ALEX

Alex-ID: agm004777751 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CsAc2AgSe4
Alex-ID
agm004777751
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
550.39
ų
晶胞参数 a
4.5528
Å
晶胞参数 b
8.0607
Å
晶胞参数 c
15.6339
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.40
°

组成

元素组成（原子分数）
组成信息
化学式
CsAc2AgSe4
Cs
2.00 · 12.5%
Ac
4.00 · 25.0%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5832
eV/atom
校正后总能量
-77.1052
eV
原始总能量
-77.1052
eV

电子结构

间接带隙
1.6638
eV
直接带隙
1.7168
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_665_spg63

分解产物

CsAc2AgSe4

计算时间

2023-01-29 07:47:16.557659

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: agm004777751).

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 agm004777751
data_agm004777751
_cell_length_a     4.55277
_cell_length_b     8.06071
_cell_length_c     15.63387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40378
_cell_volume       550.38623
_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
  Cs1 Cs 0.11189 0.22377 0.75000 1.00000
  Cs2 Cs 0.88811 0.77623 0.25000 1.00000
  Ac1 Ac 0.36719 0.73438 0.56303 1.00000
  Ac2 Ac 0.63281 0.26562 0.06303 1.00000
  Ac3 Ac 0.63281 0.26562 0.43697 1.00000
  Ac4 Ac 0.36719 0.73438 0.93697 1.00000
  Ag1 Ag 0.83836 0.67671 0.75000 1.00000
  Ag2 Ag 0.16164 0.32329 0.25000 1.00000
  Se1 Se 0.26068 0.52135 0.10671 1.00000
  Se2 Se 0.73932 0.47865 0.60671 1.00000
  Se3 Se 0.73932 0.47865 0.89329 1.00000
  Se4 Se 0.26068 0.52135 0.39329 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.43197 0.86394 0.75000 1.00000
  Se8 Se 0.56803 0.13606 0.25000 1.00000
获取直接链接