K2CoAsCO7

Alexandria ALEX

Alex-ID: agm010904566 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2CoAsCO7

Alex-ID

agm010904566

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

390.48

Å³

晶胞参数 a

7.0309

晶胞参数 b

5.6528

晶胞参数 c

9.8320

α 角

87.79

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2CoAsCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0170

eV/atom

形成能

-1.8409

eV/atom

校正后总能量

-159.9988

原始总能量

-146.4188

电子结构

间接带隙

1.0847

直接带隙

1.0847

费米能级态密度

-0.0507

总磁矩

7.9964

μB

其他信息

原型 ID

ABCD2E7_102_spg11

分解产物

K3Co4As3O19 K2CoAs2O7 K3(CO3)2 CoCO3 Co3O4

计算时间

2024-03-03 07:07:51.879727

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: agm010904566).

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 agm010904566
data_agm010904566
_cell_length_a     7.03093
_cell_length_b     5.65284
_cell_length_c     9.83197
_cell_angle_alpha  87.78982
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.47783
_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
  K1 K 0.48074 0.25435 0.72204 1.00000
  K2 K 0.01926 0.25435 0.72204 1.00000
  K3 K 0.51926 0.74565 0.27796 1.00000
  K4 K 0.98074 0.74565 0.27796 1.00000
  Co1 Co 0.25000 0.20264 0.13356 1.00000
  Co2 Co 0.75000 0.79736 0.86644 1.00000
  As1 As 0.25000 0.72606 0.93507 1.00000
  As2 As 0.75000 0.27394 0.06493 1.00000
  C1 C 0.75000 0.73630 0.61307 1.00000
  C2 C 0.25000 0.26370 0.38693 1.00000
  O1 O 0.25000 0.31068 0.51079 1.00000
  O2 O 0.75000 0.68932 0.48921 1.00000
  O3 O 0.75000 0.94878 0.65997 1.00000
  O4 O 0.25000 0.05122 0.34003 1.00000
  O5 O 0.75000 0.56927 0.71115 1.00000
  O6 O 0.25000 0.43073 0.28885 1.00000
  O7 O 0.75000 0.12402 0.91351 1.00000
  O8 O 0.25000 0.87598 0.08649 1.00000
  O9 O 0.25000 0.42305 0.97448 1.00000
  O10 O 0.75000 0.57695 0.02552 1.00000
  O11 O 0.05147 0.79687 0.84058 1.00000
  O12 O 0.44853 0.79687 0.84058 1.00000
  O13 O 0.55147 0.20313 0.15942 1.00000
  O14 O 0.94853 0.20313 0.15942 1.00000

获取直接链接