KNdSeCl2O3

Alexandria ALEX

Alex-ID: agm010881035 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KNdSeCl2O3

Alex-ID

agm010881035

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

824.33

Å³

晶胞参数 a

7.3373

晶胞参数 b

6.7503

晶胞参数 c

17.4728

α 角

72.28

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

KNdSeCl2O3

4.00 · 12.5%

8.00 · 25.0%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0034

eV/atom

形成能

-2.3819

eV/atom

校正后总能量

-183.2123

原始总能量

-174.7848

电子结构

间接带隙

4.4014

直接带隙

4.4149

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3_11_spg14

分解产物

NdSeClO3 KCl

计算时间

2024-11-18 06:04:25.184259

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: agm010881035).

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 agm010881035
data_agm010881035
_cell_length_a     7.33733
_cell_length_b     6.75029
_cell_length_c     17.47285
_cell_angle_alpha  72.27537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       824.33450
_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 0.70990 0.71959 0.94995 1.00000
  K2 K 0.20990 0.28041 0.55005 1.00000
  K3 K 0.29010 0.28041 0.05005 1.00000
  K4 K 0.79010 0.71959 0.44995 1.00000
  Nd1 Nd 0.37196 0.64553 0.23484 1.00000
  Nd2 Nd 0.12804 0.64553 0.73484 1.00000
  Nd3 Nd 0.62804 0.35447 0.76516 1.00000
  Nd4 Nd 0.87196 0.35447 0.26516 1.00000
  Se1 Se 0.62878 0.87408 0.70886 1.00000
  Se2 Se 0.12878 0.12592 0.79114 1.00000
  Se3 Se 0.87122 0.87408 0.20886 1.00000
  Se4 Se 0.37122 0.12592 0.29114 1.00000
  Cl1 Cl 0.11174 0.61061 0.89584 1.00000
  Cl2 Cl 0.61174 0.38939 0.60416 1.00000
  Cl3 Cl 0.38826 0.61061 0.39584 1.00000
  Cl4 Cl 0.88826 0.38939 0.10416 1.00000
  Cl5 Cl 0.62070 0.25878 0.92966 1.00000
  Cl6 Cl 0.12070 0.74122 0.57034 1.00000
  Cl7 Cl 0.37930 0.74122 0.07034 1.00000
  Cl8 Cl 0.87930 0.25878 0.42966 1.00000
  O1 O 0.36676 0.01634 0.21511 1.00000
  O2 O 0.45478 0.68990 0.73768 1.00000
  O3 O 0.63324 0.98366 0.78489 1.00000
  O4 O 0.54522 0.31010 0.26232 1.00000
  O5 O 0.19893 0.31240 0.26344 1.00000
  O6 O 0.95478 0.31010 0.76232 1.00000
  O7 O 0.80107 0.68760 0.73656 1.00000
  O8 O 0.30107 0.31240 0.76344 1.00000
  O9 O 0.69893 0.68760 0.23656 1.00000
  O10 O 0.04522 0.68990 0.23768 1.00000
  O11 O 0.86676 0.98366 0.28489 1.00000
  O12 O 0.13324 0.01634 0.71511 1.00000

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