Rb4Cu(PSe4)2

Alexandria ALEX

Alex-ID: agm020177570 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb4Cu(PSe4)2

Alex-ID

agm020177570

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

518.95

Å³

晶胞参数 a

6.9512

晶胞参数 b

7.2784

晶胞参数 c

10.3487

α 角

85.43

β 角

95.83

γ 角

92.30

组成

元素组成（原子分数）

组成信息

化学式

Rb4Cu(PSe4)2

4.00 · 26.7%

1.00 · 6.7%

2.00 · 13.3%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-0.6650

eV/atom

校正后总能量

-56.7492

原始总能量

-56.7492

电子结构

间接带隙

0.0425

直接带隙

0.3019

费米能级态密度

3.4344

总磁矩

0.8132

μB

其他信息

原型 ID

AB2C4D8_31_spg2

分解产物

Rb10Cu(PSe4)4 Rb4P2Se9 Rb(CuSe)3 Rb3P4Se9

计算时间

2024-11-01 02:44:51.431163

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: agm020177570).

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 agm020177570
data_agm020177570
_cell_length_a     6.95121
_cell_length_b     7.27844
_cell_length_c     10.34873
_cell_angle_alpha  85.43034
_cell_angle_beta   95.82653
_cell_angle_gamma  92.29624
_cell_volume       518.95301
_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 0.27927 0.65092 0.86097 1.00000
  Rb2 Rb 0.74940 0.76207 0.50835 1.00000
  Rb3 Rb 0.25060 0.23793 0.49165 1.00000
  Rb4 Rb 0.72073 0.34908 0.13903 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.82466 0.26717 0.75345 1.00000
  P2 P 0.17534 0.73283 0.24655 1.00000
  Se1 Se 0.67612 0.04827 0.87955 1.00000
  Se2 Se 0.77518 0.54406 0.81418 1.00000
  Se3 Se 0.13206 0.18014 0.81926 1.00000
  Se4 Se 0.75532 0.24933 0.54165 1.00000
  Se5 Se 0.24468 0.75067 0.45835 1.00000
  Se6 Se 0.86794 0.81986 0.18074 1.00000
  Se7 Se 0.22482 0.45594 0.18582 1.00000
  Se8 Se 0.32388 0.95173 0.12045 1.00000

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