Rb2Zn2PdSe4

Alexandria ALEX

Alex-ID: agm027310472 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Zn2PdSe4

Alex-ID

agm027310472

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

250.73

Å³

晶胞参数 a

9.3582

晶胞参数 b

9.3582

晶胞参数 c

7.3588

α 角

72.08

β 角

107.92

γ 角

155.80

组成

元素组成（原子分数）

组成信息

化学式

Rb2Zn2PdSe4

2.00 · 22.2%

1.00 · 11.1%

4.00 · 44.4%

能量与稳定性

凸包上方能量

0.0376

eV/atom

形成能

-0.8058

eV/atom

校正后总能量

-30.8992

原始总能量

-30.8992

电子结构

间接带隙

1.1445

直接带隙

1.4615

费米能级态密度

-0.0050

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_161_spg12

分解产物

Rb2Zn3Se4 Rb2Pd3Se4

计算时间

2025-01-25 10:46:08

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: agm027310472).

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

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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 agm027310472
data_agm027310472
_cell_length_a     9.35822
_cell_length_b     9.35822
_cell_length_c     7.35884
_cell_angle_alpha  72.08250
_cell_angle_beta   107.91750
_cell_angle_gamma  155.80325
_cell_volume       250.73036
_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 0.11657 0.88343 0.49422 1.00000
  Rb2 Rb 0.88343 0.11657 0.50578 1.00000
  Zn1 Zn 0.68279 0.31721 0.01385 1.00000
  Zn2 Zn 0.31721 0.68279 0.98615 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.23693 0.76307 0.21807 1.00000
  Se2 Se 0.76307 0.23693 0.78193 1.00000
  Se3 Se 0.54232 0.45768 0.83987 1.00000
  Se4 Se 0.45768 0.54232 0.16013 1.00000

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