K3La(PSe4)2

Alexandria ALEX

Alex-ID: agm005291019 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3La(PSe4)2

Alex-ID

agm005291019

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,814.59

Å³

晶胞参数 a

17.8689

晶胞参数 b

9.9466

晶胞参数 c

10.2319

α 角

86.21

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

K3La(PSe4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9334

eV/atom

校正后总能量

-240.1870

原始总能量

-240.1870

电子结构

间接带隙

1.6983

直接带隙

1.7012

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_78_spg14

分解产物

K3La(PSe4)2

计算时间

2023-01-01 22:41:50.273676

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: agm005291019).

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 agm005291019
data_agm005291019
_cell_length_a     17.86890
_cell_length_b     9.94664
_cell_length_c     10.23188
_cell_angle_alpha  86.20869
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1814.58889
_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 0.21435 0.12633 0.37296 1.00000
  K2 K 0.71435 0.87367 0.12704 1.00000
  K3 K 0.78565 0.87367 0.62704 1.00000
  K4 K 0.28565 0.12633 0.87296 1.00000
  K5 K 0.71433 0.39035 0.63594 1.00000
  K6 K 0.21433 0.60965 0.86406 1.00000
  K7 K 0.28567 0.60965 0.36406 1.00000
  K8 K 0.78567 0.39035 0.13594 1.00000
  K9 K 0.95788 0.27091 0.50638 1.00000
  K10 K 0.45788 0.72909 0.99362 1.00000
  K11 K 0.04212 0.72909 0.49362 1.00000
  K12 K 0.54212 0.27091 0.00638 1.00000
  La1 La 0.01345 0.23883 0.98606 1.00000
  La2 La 0.51345 0.76117 0.51394 1.00000
  La3 La 0.98655 0.76117 0.01394 1.00000
  La4 La 0.48655 0.23883 0.48606 1.00000
  P1 P 0.89943 0.52415 0.77973 1.00000
  P2 P 0.39943 0.47585 0.72027 1.00000
  P3 P 0.10057 0.47585 0.22027 1.00000
  P4 P 0.60057 0.52415 0.27973 1.00000
  P5 P 0.09601 0.00042 0.76064 1.00000
  P6 P 0.59601 0.99958 0.73936 1.00000
  P7 P 0.90399 0.99958 0.23936 1.00000
  P8 P 0.40399 0.00042 0.26064 1.00000
  Se1 Se 0.11394 0.97728 0.97957 1.00000
  Se2 Se 0.61394 0.02272 0.52043 1.00000
  Se3 Se 0.88606 0.02272 0.02043 1.00000
  Se4 Se 0.38606 0.97728 0.47957 1.00000
  Se5 Se 0.01848 0.08134 0.26808 1.00000
  Se6 Se 0.51848 0.91866 0.23192 1.00000
  Se7 Se 0.98152 0.91866 0.73192 1.00000
  Se8 Se 0.48152 0.08134 0.76808 1.00000
  Se9 Se 0.02351 0.53248 0.82043 1.00000
  Se10 Se 0.52351 0.46752 0.67957 1.00000
  Se11 Se 0.97649 0.46752 0.17957 1.00000
  Se12 Se 0.47649 0.53248 0.32043 1.00000
  Se13 Se 0.86557 0.31347 0.84531 1.00000
  Se14 Se 0.36557 0.68653 0.65469 1.00000
  Se15 Se 0.13443 0.68653 0.15469 1.00000
  Se16 Se 0.63443 0.31347 0.34531 1.00000
  Se17 Se 0.09858 0.22360 0.72444 1.00000
  Se18 Se 0.59858 0.77640 0.77556 1.00000
  Se19 Se 0.90142 0.77640 0.27556 1.00000
  Se20 Se 0.40142 0.22360 0.22444 1.00000
  Se21 Se 0.18479 0.89958 0.65405 1.00000
  Se22 Se 0.68479 0.10042 0.84595 1.00000
  Se23 Se 0.81521 0.10042 0.34595 1.00000
  Se24 Se 0.31521 0.89958 0.15405 1.00000
  Se25 Se 0.87358 0.57191 0.57226 1.00000
  Se26 Se 0.37358 0.42809 0.92774 1.00000
  Se27 Se 0.12642 0.42809 0.42774 1.00000
  Se28 Se 0.62642 0.57191 0.07226 1.00000
  Se29 Se 0.16129 0.33426 0.09709 1.00000
  Se30 Se 0.66129 0.66574 0.40291 1.00000
  Se31 Se 0.83871 0.66574 0.90291 1.00000
  Se32 Se 0.33871 0.33426 0.59709 1.00000

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