Rb3(Rh5Se8)4

Alexandria ALEX

Alex-ID: agm008106545 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb3(Rh5Se8)4

Alex-ID

agm008106545

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,310.69

Å³

晶胞参数 a

9.3430

晶胞参数 b

10.7335

晶胞参数 c

18.1620

α 角

124.31

β 角

109.43

γ 角

96.35

组成

元素组成（原子分数）

组成信息

化学式

Rb3(Rh5Se8)4

3.00 · 5.5%

20.00 · 36.4%

32.00 · 58.2%

能量与稳定性

凸包上方能量

0.1474

eV/atom

形成能

-0.3343

eV/atom

校正后总能量

-280.0158

原始总能量

-280.0158

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.9352

总磁矩

0.0000

μB

其他信息

原型 ID

A3B20C32_3_spg2

分解产物

Rh2Se3 Rb(RhSe2)4 Rh

计算时间

2024-11-02 19:39:17.993021

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: agm008106545).

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 agm008106545
data_agm008106545
_cell_length_a     9.34302
_cell_length_b     10.73345
_cell_length_c     18.16197
_cell_angle_alpha  124.30925
_cell_angle_beta   109.43409
_cell_angle_gamma  96.34984
_cell_volume       1310.68699
_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 0.25830 0.18601 0.74848 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.74170 0.81399 0.25152 1.00000
  Rh1 Rh 0.94087 0.29022 0.23610 1.00000
  Rh2 Rh 0.18792 0.02740 0.48668 1.00000
  Rh3 Rh 0.43572 0.78417 0.75434 1.00000
  Rh4 Rh 0.68251 0.52140 0.97857 1.00000
  Rh5 Rh 0.81208 0.97260 0.51332 1.00000
  Rh6 Rh 0.05913 0.70978 0.76390 1.00000
  Rh7 Rh 0.31749 0.47860 0.02143 1.00000
  Rh8 Rh 0.56428 0.21583 0.24566 1.00000
  Rh9 Rh 0.64707 0.19012 0.61476 1.00000
  Rh10 Rh 0.86595 0.90110 0.82670 1.00000
  Rh11 Rh 0.11813 0.66983 0.07923 1.00000
  Rh12 Rh 0.38610 0.41985 0.32835 1.00000
  Rh13 Rh 0.13405 0.09890 0.17330 1.00000
  Rh14 Rh 0.35293 0.80988 0.38524 1.00000
  Rh15 Rh 0.61390 0.58015 0.67165 1.00000
  Rh16 Rh 0.88187 0.33017 0.92077 1.00000
  Rh17 Rh 0.11867 0.36918 0.10229 1.00000
  Rh18 Rh 0.36615 0.12522 0.36533 1.00000
  Rh19 Rh 0.63385 0.87478 0.63467 1.00000
  Rh20 Rh 0.88133 0.63082 0.89771 1.00000
  Se1 Se 0.92597 0.81276 0.07454 1.00000
  Se2 Se 0.16815 0.51483 0.28281 1.00000
  Se3 Se 0.42722 0.27853 0.55202 1.00000
  Se4 Se 0.67058 0.03651 0.81095 1.00000
  Se5 Se 0.83185 0.48517 0.71719 1.00000
  Se6 Se 0.07403 0.18724 0.92546 1.00000
  Se7 Se 0.32942 0.96349 0.18905 1.00000
  Se8 Se 0.57278 0.72147 0.44798 1.00000
  Se9 Se 0.15183 0.89858 0.31857 1.00000
  Se10 Se 0.41361 0.65070 0.58805 1.00000
  Se11 Se 0.67075 0.36218 0.81387 1.00000
  Se12 Se 0.92827 0.14283 0.07211 1.00000
  Se13 Se 0.58639 0.34930 0.41195 1.00000
  Se14 Se 0.84817 0.10142 0.68143 1.00000
  Se15 Se 0.07173 0.85717 0.92789 1.00000
  Se16 Se 0.32925 0.63782 0.18613 1.00000
  Se17 Se 0.57535 0.03000 0.43412 1.00000
  Se18 Se 0.81675 0.71453 0.65239 1.00000
  Se19 Se 0.08043 0.48104 0.90760 1.00000
  Se20 Se 0.32497 0.23917 0.15130 1.00000
  Se21 Se 0.18325 0.28547 0.34761 1.00000
  Se22 Se 0.42465 0.97000 0.56588 1.00000
  Se23 Se 0.67503 0.76083 0.84870 1.00000
  Se24 Se 0.91957 0.51896 0.09240 1.00000
  Se25 Se 0.76469 0.43402 0.27657 1.00000
  Se26 Se 0.02865 0.18317 0.54698 1.00000
  Se27 Se 0.28762 0.94096 0.82288 1.00000
  Se28 Se 0.48302 0.64274 0.00237 1.00000
  Se29 Se 0.97135 0.81683 0.45302 1.00000
  Se30 Se 0.23531 0.56598 0.72343 1.00000
  Se31 Se 0.51698 0.35726 0.99763 1.00000
  Se32 Se 0.71238 0.05904 0.17712 1.00000

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