导航

HEAS Data Platform · 材料科学计算数据库

Ca(AgBi)2

Alexandria ALEX

Alex-ID: agm003395136 · 空间群: Cmcm (#63)

基础信息

化学式
Ca(AgBi)2
Alex-ID
agm003395136
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
258.28
ų
晶胞参数 a
4.6718
Å
晶胞参数 b
4.6102
Å
晶胞参数 c
12.2172
Å
α 角
90.00
°
β 角
101.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(AgBi)2
Ca
2.00 · 20.0%
Ag
4.00 · 40.0%
Bi
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-0.2954
eV/atom
校正后总能量
-33.8867
eV
原始总能量
-33.8867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1643
eV
费米能级态密度
5.3022
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_200_spg63

分解产物

CaAgBi Bi Ag

计算时间

2022-02-19 16:00:28.647325

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: agm003395136).

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 agm003395136
data_agm003395136
_cell_length_a     4.67179
_cell_length_b     4.61022
_cell_length_c     12.21720
_cell_angle_alpha  90.00000
_cell_angle_beta   101.02265
_cell_angle_gamma  90.00000
_cell_volume       258.27947
_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
  Ca1 Ca 0.36124 0.25000 0.72248 1.00000
  Ca2 Ca 0.63876 0.75000 0.27752 1.00000
  Ag1 Ag 0.03566 0.75000 0.07132 1.00000
  Ag2 Ag 0.46366 0.75000 0.92733 1.00000
  Ag3 Ag 0.96434 0.25000 0.92868 1.00000
  Ag4 Ag 0.53634 0.25000 0.07267 1.00000
  Bi1 Bi 0.75022 0.25000 0.50044 1.00000
  Bi2 Bi 0.24978 0.75000 0.49956 1.00000
  Bi3 Bi 0.88625 0.75000 0.77251 1.00000
  Bi4 Bi 0.11375 0.25000 0.22749 1.00000
获取直接链接