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RbPdI3

Alexandria ALEX

Alex-ID: agm005752131 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
RbPdI3
Alex-ID
agm005752131
元素数
3
位点数
10
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
387.80
ų
晶胞参数 a
8.4240
Å
晶胞参数 b
6.1912
Å
晶胞参数 c
7.4357
Å
α 角
90.00
°
β 角
89.92
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbPdI3
Rb
2.00 · 20.0%
Pd
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0957
eV/atom
形成能
-0.6424
eV/atom
校正后总能量
-28.0456
eV
原始总能量
-28.0456
eV

电子结构

间接带隙
0.2573
eV
直接带隙
0.2573
eV
费米能级态密度
0.7669
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4926_spg31

分解产物

Rb2PdI4 PdI2

计算时间

2023-07-05 13:13:20.920522

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: agm005752131).

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 agm005752131
data_agm005752131
_cell_length_a     8.42403
_cell_length_b     6.19117
_cell_length_c     7.43566
_cell_angle_alpha  89.99674
_cell_angle_beta   89.92491
_cell_angle_gamma  90.00085
_cell_volume       387.80359
_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 0.69620 0.46595 0.70090 1.00000
  Rb2 Rb 0.95102 0.96597 0.20060 1.00000
  Pd1 Pd 0.29833 0.12713 0.70089 1.00000
  Pd2 Pd 0.34889 0.62714 0.20066 1.00000
  I1 I 0.70530 0.47626 0.20080 1.00000
  I2 I 0.18525 0.40507 0.95387 1.00000
  I3 I 0.46192 0.90364 0.45449 1.00000
  I4 I 0.94192 0.97625 0.70073 1.00000
  I5 I 0.46199 0.90513 0.94769 1.00000
  I6 I 0.18529 0.40370 0.44708 1.00000
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