KNaCeS3

Alexandria ALEX

Alex-ID: agm005035330 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KNaCeS3

Alex-ID

agm005035330

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

315.36

Å³

晶胞参数 a

4.1685

晶胞参数 b

9.9221

晶胞参数 c

7.6335

α 角

92.73

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

KNaCeS3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0462

eV/atom

形成能

-1.8683

eV/atom

校正后总能量

-63.8940

原始总能量

-59.9132

电子结构

间接带隙

1.0483

直接带隙

1.0521

费米能级态密度

-0.0567

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_416_spg11

分解产物

Na2CeS3 K3Na(CeS3)2

计算时间

2022-07-06 06:32:49.437801

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: agm005035330).

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

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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 agm005035330
data_agm005035330
_cell_length_a     4.16847
_cell_length_b     9.92213
_cell_length_c     7.63347
_cell_angle_alpha  92.72846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.36285
_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 0.25000 0.33379 0.42101 1.00000
  K2 K 0.75000 0.66621 0.57899 1.00000
  Na1 Na 0.25000 0.99773 0.73742 1.00000
  Na2 Na 0.75000 0.00227 0.26258 1.00000
  Ce1 Ce 0.25000 0.68482 0.08545 1.00000
  Ce2 Ce 0.75000 0.31518 0.91455 1.00000
  S1 S 0.75000 0.81984 0.94158 1.00000
  S2 S 0.25000 0.18016 0.05842 1.00000
  S3 S 0.25000 0.83069 0.37762 1.00000
  S4 S 0.75000 0.16931 0.62238 1.00000
  S5 S 0.75000 0.51588 0.19569 1.00000
  S6 S 0.25000 0.48412 0.80431 1.00000

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