K2BaLiCo(NO2)6

Alexandria ALEX

Alex-ID: agm005289576 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式

K2BaLiCo(NO2)6

Alex-ID

agm005289576

元素数

位点数

空间群

Fmm2 (#42)

晶系

orthorhombic

体积

346.86

Å³

晶胞参数 a

8.2729

晶胞参数 b

8.0297

晶胞参数 c

7.4909

α 角

64.31

β 角

61.01

γ 角

54.68

组成

元素组成（原子分数）

组成信息

化学式

K2BaLiCo(NO2)6

2.00 · 8.7%

1.00 · 4.3%

6.00 · 26.1%

12.00 · 52.2%

能量与稳定性

凸包上方能量

0.2156

eV/atom

形成能

-1.2481

eV/atom

校正后总能量

-149.0840

原始总能量

-138.7825

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

5.0589

总磁矩

1.7852

μB

其他信息

原型 ID

ABCD2E6F12_2_spg42

分解产物

LiCoO2 Ba2CoO4 Ba(NO3)2 KN6 KNO3 Li5CoO4

计算时间

2023-05-09 09:04:03.290853

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: agm005289576).

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 agm005289576
data_agm005289576
_cell_length_a     8.27286
_cell_length_b     8.02967
_cell_length_c     7.49089
_cell_angle_alpha  64.31048
_cell_angle_beta   61.00543
_cell_angle_gamma  54.68410
_cell_volume       346.85866
_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 0.20537 0.20537 0.29463 1.00000
  K2 K 0.70537 0.70537 0.79463 1.00000
  Ba1 Ba 0.41781 0.41781 0.58219 1.00000
  Li1 Li 0.66686 0.66686 0.33314 1.00000
  Co1 Co 0.01119 0.01119 0.98881 1.00000
  N1 N 0.20125 0.82050 0.79875 1.00000
  N2 N 0.82050 0.20125 0.17950 1.00000
  N3 N 0.79838 0.22447 0.77553 1.00000
  N4 N 0.22447 0.79838 0.20162 1.00000
  N5 N 0.85485 0.85485 0.14515 1.00000
  N6 N 0.16403 0.16403 0.83597 1.00000
  O1 O 0.85350 0.16677 0.34339 1.00000
  O2 O 0.65661 0.36367 0.14650 1.00000
  O3 O 0.36367 0.65661 0.83323 1.00000
  O4 O 0.16677 0.85350 0.63633 1.00000
  O5 O 0.90461 0.69075 0.09539 1.00000
  O6 O 0.38036 0.79785 0.20215 1.00000
  O7 O 0.32935 0.11241 0.67065 1.00000
  O8 O 0.11241 0.32935 0.88759 1.00000
  O9 O 0.17264 0.66209 0.33791 1.00000
  O10 O 0.66209 0.17264 0.82736 1.00000
  O11 O 0.79785 0.38036 0.61964 1.00000
  O12 O 0.69075 0.90461 0.30925 1.00000

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