K3ZrSe3

Alexandria ALEX

Alex-ID: agm005891099 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3ZrSe3

Alex-ID

agm005891099

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

967.97

Å³

晶胞参数 a

8.2940

晶胞参数 b

8.7398

晶胞参数 c

13.6568

α 角

90.00

β 角

90.00

γ 角

102.10

组成

元素组成（原子分数）

组成信息

化学式

K3ZrSe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0432

eV/atom

形成能

-1.2216

eV/atom

校正后总能量

-123.5113

原始总能量

-123.5113

电子结构

间接带隙

0.4118

直接带隙

0.4599

费米能级态密度

2.1902

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_64_spg14

分解产物

K4ZrSe4 ZrSe K2Se

计算时间

2023-08-06 03:44:57.490712

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: agm005891099).

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 agm005891099
data_agm005891099
_cell_length_a     8.29398
_cell_length_b     8.73980
_cell_length_c     13.65678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.09707
_cell_volume       967.96644
_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 0.75891 0.39539 0.92488 1.00000
  K2 K 0.74109 0.10461 0.42488 1.00000
  K3 K 0.24109 0.60461 0.07512 1.00000
  K4 K 0.25891 0.89539 0.57512 1.00000
  K5 K 0.88295 0.47449 0.63888 1.00000
  K6 K 0.61705 0.02551 0.13888 1.00000
  K7 K 0.11705 0.52551 0.36112 1.00000
  K8 K 0.38295 0.97449 0.86112 1.00000
  K9 K 0.30847 0.43556 0.81923 1.00000
  K10 K 0.19153 0.06444 0.31923 1.00000
  K11 K 0.69153 0.56444 0.18077 1.00000
  K12 K 0.80847 0.93556 0.68077 1.00000
  Zr1 Zr 0.40453 0.34739 0.55470 1.00000
  Zr2 Zr 0.09547 0.15261 0.05470 1.00000
  Zr3 Zr 0.59547 0.65261 0.44530 1.00000
  Zr4 Zr 0.90453 0.84739 0.94530 1.00000
  Se1 Se 0.02841 0.86431 0.12363 1.00000
  Se2 Se 0.47159 0.63569 0.62363 1.00000
  Se3 Se 0.97159 0.13569 0.87637 1.00000
  Se4 Se 0.52841 0.36431 0.37637 1.00000
  Se5 Se 0.40642 0.26462 0.03641 1.00000
  Se6 Se 0.09358 0.23538 0.53641 1.00000
  Se7 Se 0.59358 0.73538 0.96359 1.00000
  Se8 Se 0.90642 0.76462 0.46359 1.00000
  Se9 Se 0.55091 0.18447 0.66953 1.00000
  Se10 Se 0.94909 0.31553 0.16953 1.00000
  Se11 Se 0.44909 0.81553 0.33047 1.00000
  Se12 Se 0.05091 0.68447 0.83047 1.00000

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