CsRb2Co3As4ClO14

Alexandria ALEX

Alex-ID: agm010318147 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsRb2Co3As4ClO14

Alex-ID

agm010318147

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

452.66

Å³

晶胞参数 a

5.8836

晶胞参数 b

8.0006

晶胞参数 c

10.0424

α 角

79.85

β 角

77.11

γ 角

84.23

组成

元素组成（原子分数）

组成信息

化学式

CsRb2Co3As4ClO14

1.00 · 4.0%

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

1.00 · 4.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

-1.7822

eV/atom

校正后总能量

-157.9846

原始总能量

-142.5305

电子结构

间接带隙

2.2580

直接带隙

2.2673

费米能级态密度

0.0000

总磁矩

9.0009

μB

其他信息

原型 ID

ABC2D3E4F14_2_spg2

分解产物

Cs2Co3(As2O7)2 Co3(AsO4)2 RbCl Rb2CoAs2O7 Co(AsO3)2

计算时间

2024-12-10 04:55:20

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: agm010318147).

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 agm010318147
data_agm010318147
_cell_length_a     5.88359
_cell_length_b     8.00061
_cell_length_c     10.04241
_cell_angle_alpha  79.84682
_cell_angle_beta   77.10709
_cell_angle_gamma  84.23292
_cell_volume       452.66359
_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
  Cs1 Cs 0.98105 0.46300 0.00446 1.00000
  Rb1 Rb 0.14106 0.09372 0.67562 1.00000
  Rb2 Rb 0.84465 0.90053 0.32648 1.00000
  Co1 Co 0.45388 0.99923 0.00221 1.00000
  Co2 Co 0.75968 0.34615 0.42585 1.00000
  Co3 Co 0.23785 0.65018 0.57464 1.00000
  As1 As 0.65624 0.77688 0.70850 1.00000
  As2 As 0.34133 0.22576 0.29010 1.00000
  As3 As 0.54817 0.38617 0.75480 1.00000
  As4 As 0.45501 0.61590 0.24458 1.00000
  Cl1 Cl 0.04962 0.02060 0.00627 1.00000
  O1 O 0.61695 0.57177 0.81645 1.00000
  O2 O 0.37713 0.43324 0.18340 1.00000
  O3 O 0.94880 0.78868 0.63864 1.00000
  O4 O 0.04733 0.20933 0.35363 1.00000
  O5 O 0.56198 0.93185 0.80585 1.00000
  O6 O 0.45703 0.07750 0.18869 1.00000
  O7 O 0.50020 0.78649 0.58160 1.00000
  O8 O 0.48798 0.21703 0.42118 1.00000
  O9 O 0.77243 0.34889 0.61955 1.00000
  O10 O 0.23112 0.65991 0.37761 1.00000
  O11 O 0.28505 0.43761 0.70445 1.00000
  O12 O 0.71506 0.55753 0.29685 1.00000
  O13 O 0.52800 0.24659 0.90265 1.00000
  O14 O 0.50240 0.75545 0.09594 1.00000

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