Rb2Co(SeO4)2

Alexandria ALEX

Alex-ID: agm019928845 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb2Co(SeO4)2

Alex-ID

agm019928845

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

939.57

Å³

晶胞参数 a

5.7708

晶胞参数 b

9.5499

晶胞参数 c

17.7706

α 角

90.00

β 角

106.39

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb2Co(SeO4)2

8.00 · 15.4%

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5701

eV/atom

校正后总能量

-304.4697

原始总能量

-274.5004

电子结构

间接带隙

2.7078

直接带隙

2.7078

费米能级态密度

0.0000

总磁矩

12.0749

μB

其他信息

原型 ID

AB2C2D8_8_spg14

分解产物

Rb2Co(SeO4)2

计算时间

2025-01-02 00:13:28

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: agm019928845).

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 agm019928845
data_agm019928845
_cell_length_a     5.77081
_cell_length_b     9.54993
_cell_length_c     17.77056
_cell_angle_alpha  90.00000
_cell_angle_beta   106.38616
_cell_angle_gamma  90.00000
_cell_volume       939.57095
_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 0.50302 0.64406 0.72743 1.00000
  Rb2 Rb 0.71721 0.67199 0.47943 1.00000
  Rb3 Rb 0.49698 0.14406 0.77257 1.00000
  Rb4 Rb 0.71721 0.82801 0.97943 1.00000
  Rb5 Rb 0.49698 0.35594 0.27257 1.00000
  Rb6 Rb 0.28279 0.32801 0.52057 1.00000
  Rb7 Rb 0.28279 0.17199 0.02057 1.00000
  Rb8 Rb 0.50302 0.85594 0.22743 1.00000
  Co1 Co 0.88578 0.47768 0.13163 1.00000
  Co2 Co 0.11422 0.52232 0.86837 1.00000
  Co3 Co 0.88578 0.02232 0.63163 1.00000
  Co4 Co 0.11422 0.97768 0.36837 1.00000
  Se1 Se 0.92271 0.12496 0.18223 1.00000
  Se2 Se 0.31415 0.60416 0.06635 1.00000
  Se3 Se 0.92271 0.37504 0.68223 1.00000
  Se4 Se 0.31415 0.89584 0.56635 1.00000
  Se5 Se 0.68585 0.39584 0.93365 1.00000
  Se6 Se 0.68585 0.10416 0.43365 1.00000
  Se7 Se 0.07729 0.62496 0.31777 1.00000
  Se8 Se 0.07729 0.87504 0.81777 1.00000
  O1 O 0.32662 0.88588 0.47333 1.00000
  O2 O 0.83099 0.25815 0.91298 1.00000
  O3 O 0.89510 0.43920 0.76837 1.00000
  O4 O 0.20392 0.11587 0.17566 1.00000
  O5 O 0.82146 0.54487 0.91543 1.00000
  O6 O 0.27130 0.96155 0.88994 1.00000
  O7 O 0.72870 0.46155 0.61006 1.00000
  O8 O 0.83099 0.24185 0.41298 1.00000
  O9 O 0.39641 0.10979 0.37461 1.00000
  O10 O 0.16901 0.74185 0.08702 1.00000
  O11 O 0.39641 0.39021 0.87461 1.00000
  O12 O 0.10490 0.56080 0.23163 1.00000
  O13 O 0.89510 0.06080 0.26837 1.00000
  O14 O 0.82146 0.95513 0.41543 1.00000
  O15 O 0.60359 0.89021 0.62539 1.00000
  O16 O 0.60359 0.60979 0.12539 1.00000
  O17 O 0.15930 0.70476 0.81510 1.00000
  O18 O 0.72870 0.03845 0.11006 1.00000
  O19 O 0.84070 0.20476 0.68490 1.00000
  O20 O 0.79608 0.88413 0.82434 1.00000
  O21 O 0.20392 0.38413 0.67566 1.00000
  O22 O 0.16901 0.75815 0.58702 1.00000
  O23 O 0.10490 0.93920 0.73163 1.00000
  O24 O 0.17854 0.04487 0.58457 1.00000
  O25 O 0.67338 0.38588 0.02667 1.00000
  O26 O 0.27130 0.53845 0.38994 1.00000
  O27 O 0.79608 0.61587 0.32434 1.00000
  O28 O 0.32662 0.61412 0.97333 1.00000
  O29 O 0.84070 0.29524 0.18490 1.00000
  O30 O 0.67338 0.11412 0.52667 1.00000
  O31 O 0.15930 0.79524 0.31510 1.00000
  O32 O 0.17854 0.45513 0.08457 1.00000

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