导航

HEAS Data Platform · 材料科学计算数据库

Rb4Ag3IrCl12

Alexandria ALEX

Alex-ID: agm042829164 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Rb4Ag3IrCl12
Alex-ID
agm042829164
元素数
4
位点数
20
空间群
Im-3m (#229)
晶系
cubic
体积
554.93
ų
晶胞参数 a
8.9664
Å
晶胞参数 b
8.9664
Å
晶胞参数 c
8.9664
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Ag3IrCl12
Rb
4.00 · 20.0%
Ag
3.00 · 15.0%
Ir
1.00 · 5.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-1.4354
eV/atom
校正后总能量
-65.0401
eV
原始总能量
-65.0401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.4088
总磁矩
0.7919
μB

其他信息

原型 ID

AB3C4D12_0_spg155

分解产物

Rb2Ag2Cl5 Rb2IrCl6 AgCl

计算时间

2025-02-01 22:26:01

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: agm042829164).

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 agm042829164
data_agm042829164
_cell_length_a     8.96645
_cell_length_b     8.96645
_cell_length_c     8.96645
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       554.93137
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.75000 0.25000 1.00000
  Cl2 Cl 0.00000 0.77281 0.77281 1.00000
  Cl3 Cl 0.00000 0.22719 0.22719 1.00000
  Cl4 Cl 0.50000 0.25000 0.75000 1.00000
  Cl5 Cl 0.77281 0.00000 0.77281 1.00000
  Cl6 Cl 0.22719 0.00000 0.22719 1.00000
  Cl7 Cl 0.25000 0.50000 0.75000 1.00000
  Cl8 Cl 0.75000 0.50000 0.25000 1.00000
  Cl9 Cl 0.25000 0.75000 0.50000 1.00000
  Cl10 Cl 0.77281 0.77281 0.00000 1.00000
  Cl11 Cl 0.75000 0.25000 0.50000 1.00000
  Cl12 Cl 0.22719 0.22719 0.00000 1.00000
获取直接链接