RbTh(AgI3)2

Alexandria ALEX

Alex-ID: agm071556465 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

RbTh(AgI3)2

Alex-ID

agm071556465

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

3,035.39

Å³

晶胞参数 a

14.4790

晶胞参数 b

14.4790

晶胞参数 c

14.4790

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbTh(AgI3)2

4.00 · 10.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2911

eV/atom

形成能

-0.6897

eV/atom

校正后总能量

-121.1592

原始总能量

-121.1592

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.3797

总磁矩

3.8135

μB

其他信息

原型 ID

ABC2D6_2679_spg212

分解产物

Rb2ThI6 ThI4 Ag AgI

计算时间

2024-09-10 11:45:25.730058

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: agm071556465).

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 agm071556465
data_agm071556465
_cell_length_a     14.47899
_cell_length_b     14.47899
_cell_length_c     14.47899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3035.38959
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  Th1 Th 0.62500 0.62500 0.62500 1.00000
  Th2 Th 0.87500 0.37500 0.12500 1.00000
  Th3 Th 0.37500 0.12500 0.87500 1.00000
  Th4 Th 0.12500 0.87500 0.37500 1.00000
  Ag1 Ag 0.49699 0.49699 0.49699 1.00000
  Ag2 Ag 0.00301 0.50301 0.99699 1.00000
  Ag3 Ag 0.50301 0.99699 0.00301 1.00000
  Ag4 Ag 0.99699 0.00301 0.50301 1.00000
  Ag5 Ag 0.74699 0.24699 0.25301 1.00000
  Ag6 Ag 0.75301 0.75301 0.75301 1.00000
  Ag7 Ag 0.24699 0.25301 0.74699 1.00000
  Ag8 Ag 0.25301 0.74699 0.24699 1.00000
  I1 I 0.37116 0.34218 0.88322 1.00000
  I2 I 0.12884 0.65782 0.38322 1.00000
  I3 I 0.62884 0.84218 0.61678 1.00000
  I4 I 0.87116 0.15782 0.11678 1.00000
  I5 I 0.88322 0.37116 0.34218 1.00000
  I6 I 0.38322 0.12884 0.65782 1.00000
  I7 I 0.61678 0.62884 0.84218 1.00000
  I8 I 0.11678 0.87116 0.15782 1.00000
  I9 I 0.34218 0.88322 0.37116 1.00000
  I10 I 0.65782 0.38322 0.12884 1.00000
  I11 I 0.84218 0.61678 0.62884 1.00000
  I12 I 0.15782 0.11678 0.87116 1.00000
  I13 I 0.59218 0.12116 0.86678 1.00000
  I14 I 0.90782 0.87884 0.36678 1.00000
  I15 I 0.09218 0.37884 0.13322 1.00000
  I16 I 0.40782 0.62116 0.63322 1.00000
  I17 I 0.62116 0.63322 0.40782 1.00000
  I18 I 0.37884 0.13322 0.09218 1.00000
  I19 I 0.87884 0.36678 0.90782 1.00000
  I20 I 0.12116 0.86678 0.59218 1.00000
  I21 I 0.13322 0.09218 0.37884 1.00000
  I22 I 0.63322 0.40782 0.62116 1.00000
  I23 I 0.86678 0.59218 0.12116 1.00000
  I24 I 0.36678 0.90782 0.87884 1.00000

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