K2LiMgAsCO7

Alexandria ALEX

Alex-ID: agm010394580 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2LiMgAsCO7

Alex-ID

agm010394580

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

376.83

Å³

晶胞参数 a

5.5277

晶胞参数 b

7.0544

晶胞参数 c

9.6899

α 角

85.83

β 角

89.72

γ 角

89.31

组成

元素组成（原子分数）

组成信息

化学式

K2LiMgAsCO7

4.00 · 15.4%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0309

eV/atom

形成能

-2.2450

eV/atom

校正后总能量

-166.9560

原始总能量

-157.1240

电子结构

间接带隙

3.2600

直接带隙

3.2600

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCDE2F7_10_spg1

分解产物

K3MgAsCO7 MgCO3 Li3AsO4

计算时间

2024-08-25 00:07:21.481499

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: agm010394580).

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 agm010394580
data_agm010394580
_cell_length_a     5.52770
_cell_length_b     7.05443
_cell_length_c     9.68992
_cell_angle_alpha  85.83328
_cell_angle_beta   89.71590
_cell_angle_gamma  89.30935
_cell_volume       376.82652
_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 0.75777 0.30416 0.91334 1.00000
  K2 K 0.26894 0.93815 0.80240 1.00000
  K3 K 0.74327 0.52729 0.24552 1.00000
  K4 K 0.75377 0.99661 0.23195 1.00000
  Li1 Li 0.17073 0.43814 0.61814 1.00000
  Li2 Li 0.23671 0.73520 0.12587 1.00000
  Mg1 Mg 0.22155 0.25668 0.33915 1.00000
  Mg2 Mg 0.78982 0.73637 0.63361 1.00000
  As1 As 0.71072 0.23839 0.56564 1.00000
  As2 As 0.30072 0.75515 0.42295 1.00000
  C1 C 0.73874 0.75521 0.96361 1.00000
  C2 C 0.25680 0.27026 0.07232 1.00000
  O1 O 0.26849 0.25559 0.94142 1.00000
  O2 O 0.94832 0.78008 0.01962 1.00000
  O3 O 0.72376 0.70443 0.83781 1.00000
  O4 O 0.74536 0.03213 0.67033 1.00000
  O5 O 0.82008 0.42490 0.65308 1.00000
  O6 O 0.40575 0.27618 0.52697 1.00000
  O7 O 0.14920 0.72018 0.58020 1.00000
  O8 O 0.87574 0.23756 0.41615 1.00000
  O9 O 0.60529 0.74549 0.45743 1.00000
  O10 O 0.22946 0.57838 0.31484 1.00000
  O11 O 0.23682 0.96023 0.32415 1.00000
  O12 O 0.45039 0.27522 0.15005 1.00000
  O13 O 0.04976 0.28043 0.13806 1.00000
  O14 O 0.54203 0.77757 0.03541 1.00000

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