Cs2KNdCl6

Alexandria ALEX

Alex-ID: agm004933513 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs2KNdCl6

Alex-ID

agm004933513

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

753.96

Å³

晶胞参数 a

8.0000

晶胞参数 b

8.2517

晶胞参数 c

11.4212

α 角

90.00

β 角

89.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2KNdCl6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5106

eV/atom

校正后总能量

-80.4329

原始总能量

-80.4329

电子结构

间接带隙

5.2247

直接带隙

5.2482

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_751_spg14

分解产物

Cs2KNdCl6

计算时间

2022-07-22 04:12:42.743082

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: agm004933513).

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 agm004933513
data_agm004933513
_cell_length_a     8.00000
_cell_length_b     8.25173
_cell_length_c     11.42124
_cell_angle_alpha  90.00000
_cell_angle_beta   89.81578
_cell_angle_gamma  90.00000
_cell_volume       753.95583
_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
  Cs1 Cs 0.01530 0.94699 0.25104 1.00000
  Cs2 Cs 0.51530 0.55301 0.75104 1.00000
  Cs3 Cs 0.98470 0.05301 0.74896 1.00000
  Cs4 Cs 0.48470 0.44699 0.24896 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.27585 0.69154 0.03901 1.00000
  Cl2 Cl 0.77585 0.80846 0.53901 1.00000
  Cl3 Cl 0.72415 0.30846 0.96099 1.00000
  Cl4 Cl 0.22415 0.19154 0.46099 1.00000
  Cl5 Cl 0.31135 0.72738 0.45494 1.00000
  Cl6 Cl 0.81135 0.77262 0.95494 1.00000
  Cl7 Cl 0.68865 0.27262 0.54506 1.00000
  Cl8 Cl 0.18865 0.22738 0.04506 1.00000
  Cl9 Cl 0.91930 0.52467 0.23351 1.00000
  Cl10 Cl 0.41930 0.97533 0.73351 1.00000
  Cl11 Cl 0.08070 0.47533 0.76649 1.00000
  Cl12 Cl 0.58070 0.02467 0.26649 1.00000

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