Co2Bi3As3O14

Alexandria ALEX

Alex-ID: agm009350129 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Co2Bi3As3O14

Alex-ID

agm009350129

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

329.67

Å³

晶胞参数 a

6.4073

晶胞参数 b

7.3602

晶胞参数 c

7.4875

α 角

94.31

β 角

105.25

γ 角

102.26

组成

元素组成（原子分数）

组成信息

化学式

Co2Bi3As3O14

2.00 · 9.1%

3.00 · 13.6%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0663

eV/atom

形成能

-1.6303

eV/atom

校正后总能量

-145.1212

原始总能量

-131.5411

电子结构

间接带隙

2.2023

直接带隙

2.3617

费米能级态密度

0.0000

总磁矩

0.0068

μB

其他信息

原型 ID

A2B3C3D14_15_spg1

分解产物

CoBiAsO5 BiAsO4

计算时间

2024-04-23 02:48:16.208009

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: agm009350129).

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 agm009350129
data_agm009350129
_cell_length_a     6.40734
_cell_length_b     7.36016
_cell_length_c     7.48755
_cell_angle_alpha  94.30638
_cell_angle_beta   105.24977
_cell_angle_gamma  102.26086
_cell_volume       329.67495
_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
  Co1 Co 0.17153 0.76625 0.68240 1.00000
  Co2 Co 0.92652 0.44388 0.12268 1.00000
  Bi1 Bi 0.36522 0.10402 0.08684 1.00000
  Bi2 Bi 0.21222 0.16990 0.54114 1.00000
  Bi3 Bi 0.72349 0.92381 0.69629 1.00000
  As1 As 0.77896 0.38836 0.52788 1.00000
  As2 As 0.84596 0.88546 0.18703 1.00000
  As3 As 0.42488 0.53310 0.00497 1.00000
  O1 O 0.69793 0.99280 0.00943 1.00000
  O2 O 0.50086 0.32242 0.40676 1.00000
  O3 O 0.94313 0.37240 0.37882 1.00000
  O4 O 0.95406 0.71206 0.10601 1.00000
  O5 O 0.58610 0.36836 0.00007 1.00000
  O6 O 0.83682 0.23933 0.69235 1.00000
  O7 O 0.86868 0.94591 0.42763 1.00000
  O8 O 0.20112 0.39117 0.05581 1.00000
  O9 O 0.55549 0.71596 0.18605 1.00000
  O10 O 0.12854 0.99711 0.81521 1.00000
  O11 O 0.86167 0.61563 0.64097 1.00000
  O12 O 0.10282 0.07233 0.23448 1.00000
  O13 O 0.36871 0.60230 0.78808 1.00000
  O14 O 0.36838 0.93025 0.56656 1.00000

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