RbPr2Ag3Te5

Alexandria ALEX

Alex-ID: agm019963609 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

RbPr2Ag3Te5

Alex-ID

agm019963609

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

717.77

Å³

晶胞参数 a

8.4688

晶胞参数 b

8.4688

晶胞参数 c

18.8678

α 角

90.00

β 角

90.00

γ 角

147.97

组成

元素组成（原子分数）

组成信息

化学式

RbPr2Ag3Te5

2.00 · 9.1%

4.00 · 18.2%

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9063

eV/atom

校正后总能量

-89.5345

原始总能量

-89.5345

电子结构

间接带隙

0.9401

直接带隙

1.0834

费米能级态密度

-0.0166

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D5_8_spg63

分解产物

RbPr2Ag3Te5

计算时间

2024-11-08 18:52:19.483045

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: agm019963609).

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 agm019963609
data_agm019963609
_cell_length_a     8.46881
_cell_length_b     8.46881
_cell_length_c     18.86783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.96647
_cell_volume       717.76677
_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 0.55923 0.44077 0.25000 1.00000
  Rb2 Rb 0.44077 0.55923 0.75000 1.00000
  Pr1 Pr 0.68931 0.31069 0.90645 1.00000
  Pr2 Pr 0.31069 0.68931 0.09355 1.00000
  Pr3 Pr 0.68931 0.31069 0.59355 1.00000
  Pr4 Pr 0.31069 0.68931 0.40645 1.00000
  Ag1 Ag 0.83588 0.16412 0.25000 1.00000
  Ag2 Ag 0.16412 0.83588 0.75000 1.00000
  Ag3 Ag 0.08867 0.91133 0.47403 1.00000
  Ag4 Ag 0.91133 0.08867 0.52597 1.00000
  Ag5 Ag 0.08867 0.91133 0.02597 1.00000
  Ag6 Ag 0.91133 0.08867 0.97403 1.00000
  Te1 Te 0.05713 0.94287 0.87714 1.00000
  Te2 Te 0.94287 0.05713 0.12286 1.00000
  Te3 Te 0.05713 0.94287 0.62286 1.00000
  Te4 Te 0.94287 0.05713 0.37714 1.00000
  Te5 Te 0.67086 0.32914 0.42517 1.00000
  Te6 Te 0.32914 0.67086 0.57483 1.00000
  Te7 Te 0.67086 0.32914 0.07483 1.00000
  Te8 Te 0.32914 0.67086 0.92517 1.00000
  Te9 Te 0.24012 0.75988 0.25000 1.00000
  Te10 Te 0.75988 0.24012 0.75000 1.00000

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