KCr(CO2)4

Alexandria ALEX

Alex-ID: agm005250152 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

KCr(CO2)4

Alex-ID

agm005250152

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

398.24

Å³

晶胞参数 a

3.3992

晶胞参数 b

8.9976

晶胞参数 c

13.0236

α 角

88.82

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

KCr(CO2)4

2.00 · 7.1%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1846

eV/atom

形成能

-1.6855

eV/atom

校正后总能量

-221.7664

原始总能量

-206.5038

电子结构

间接带隙

1.6221

直接带隙

1.6221

费米能级态密度

0.0000

总磁矩

5.9096

μB

其他信息

原型 ID

ABC4D8_110_spg13

分解产物

KCr(CO3)2 C CO2

计算时间

2023-05-11 13:43:02.686843

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: agm005250152).

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 agm005250152
data_agm005250152
_cell_length_a     3.39918
_cell_length_b     8.99762
_cell_length_c     13.02359
_cell_angle_alpha  88.82367
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.23630
_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 0.25878 0.00000 0.25000 1.00000
  K2 K 0.74122 0.00000 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  C1 C 0.77351 0.77600 0.07687 1.00000
  C2 C 0.22649 0.22400 0.92313 1.00000
  C3 C 0.77351 0.22400 0.42313 1.00000
  C4 C 0.22649 0.77600 0.57687 1.00000
  C5 C 0.46980 0.65977 0.63999 1.00000
  C6 C 0.53020 0.34023 0.36001 1.00000
  C7 C 0.46980 0.34023 0.86001 1.00000
  C8 C 0.53020 0.65977 0.13999 1.00000
  O1 O 0.34836 0.69135 0.21727 1.00000
  O2 O 0.65164 0.30865 0.78273 1.00000
  O3 O 0.34836 0.30865 0.28273 1.00000
  O4 O 0.65164 0.69135 0.71727 1.00000
  O5 O 0.76795 0.90741 0.10179 1.00000
  O6 O 0.23205 0.09259 0.89821 1.00000
  O7 O 0.76795 0.09259 0.39821 1.00000
  O8 O 0.23205 0.90741 0.60179 1.00000
  O9 O 0.48067 0.52561 0.59584 1.00000
  O10 O 0.51933 0.47439 0.40416 1.00000
  O11 O 0.48067 0.47439 0.90416 1.00000
  O12 O 0.51933 0.52561 0.09584 1.00000
  O13 O 0.96508 0.72055 0.99982 1.00000
  O14 O 0.03492 0.27945 0.00018 1.00000
  O15 O 0.96508 0.27945 0.50018 1.00000
  O16 O 0.03492 0.72055 0.49982 1.00000

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