K2Pd3Se2

Alexandria ALEX

Alex-ID: agm005257347 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

K2Pd3Se2

Alex-ID

agm005257347

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

896.73

Å³

晶胞参数 a

20.4747

晶胞参数 b

20.2352

晶胞参数 c

6.8101

α 角

82.36

β 角

78.39

γ 角

19.25

组成

元素组成（原子分数）

组成信息

化学式

K2Pd3Se2

8.00 · 28.6%

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.1651

eV/atom

形成能

-0.4783

eV/atom

校正后总能量

-112.4490

原始总能量

-112.4490

电子结构

间接带隙

0.0000

直接带隙

0.0184

费米能级态密度

14.4675

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_1602_spg70

分解产物

K2PdSe2 Pd

计算时间

2023-05-11 10:09:19.896317

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: agm005257347).

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 agm005257347
data_agm005257347
_cell_length_a     20.47470
_cell_length_b     20.23516
_cell_length_c     6.81011
_cell_angle_alpha  82.36330
_cell_angle_beta   78.38850
_cell_angle_gamma  19.24820
_cell_volume       896.72569
_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 0.59565 0.01937 0.44232 1.00000
  K2 K 0.01937 0.59565 0.94266 1.00000
  K3 K 0.94266 0.44232 0.01937 1.00000
  K4 K 0.65435 0.23063 0.80768 1.00000
  K5 K 0.44232 0.94266 0.59565 1.00000
  K6 K 0.23063 0.65435 0.30734 1.00000
  K7 K 0.30734 0.80768 0.23063 1.00000
  K8 K 0.80768 0.30734 0.65435 1.00000
  Pd1 Pd 0.29436 0.95719 0.44812 1.00000
  Pd2 Pd 0.95719 0.29436 0.30034 1.00000
  Pd3 Pd 0.30034 0.44812 0.95719 1.00000
  Pd4 Pd 0.95564 0.29281 0.80188 1.00000
  Pd5 Pd 0.44812 0.30034 0.29436 1.00000
  Pd6 Pd 0.29281 0.95564 0.94966 1.00000
  Pd7 Pd 0.94966 0.80188 0.29281 1.00000
  Pd8 Pd 0.80188 0.94966 0.95564 1.00000
  Pd9 Pd 0.12500 0.62500 0.62500 1.00000
  Pd10 Pd 0.62500 0.12500 0.62500 1.00000
  Pd11 Pd 0.62500 0.62500 0.62500 1.00000
  Pd12 Pd 0.62500 0.62500 0.12500 1.00000
  Se1 Se 0.13037 0.53059 0.40817 1.00000
  Se2 Se 0.53059 0.13037 0.93087 1.00000
  Se3 Se 0.93087 0.40817 0.53059 1.00000
  Se4 Se 0.11963 0.71941 0.84183 1.00000
  Se5 Se 0.40817 0.93087 0.13037 1.00000
  Se6 Se 0.71941 0.11963 0.31913 1.00000
  Se7 Se 0.31913 0.84183 0.71941 1.00000
  Se8 Se 0.84183 0.31913 0.11963 1.00000

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