Zr3PSe3

Alexandria ALEX

Alex-ID: agm044357332 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Zr3PSe3

Alex-ID

agm044357332

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

618.38

Å³

晶胞参数 a

9.2959

晶胞参数 b

9.2959

晶胞参数 c

9.2959

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Zr3PSe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4052

eV/atom

校正后总能量

-205.4502

原始总能量

-205.4502

电子结构

间接带隙

0.1145

直接带隙

0.3347

费米能级态密度

7.5471

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2698_spg98

分解产物

Zr3PSe3

计算时间

2024-09-13 12:44:17.364221

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: agm044357332).

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 agm044357332
data_agm044357332
_cell_length_a     9.29591
_cell_length_b     9.29591
_cell_length_c     9.29591
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       618.37834
_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
  Zr1 Zr 0.75000 0.23963 0.26037 1.00000
  Zr2 Zr 0.23963 0.26037 0.75000 1.00000
  Zr3 Zr 0.47927 0.48963 0.23963 1.00000
  Zr4 Zr 0.26037 0.01037 0.02073 1.00000
  Zr5 Zr 0.23963 0.47927 0.48963 1.00000
  Zr6 Zr 0.01037 0.02073 0.26037 1.00000
  Zr7 Zr 0.01037 0.48963 0.75000 1.00000
  Zr8 Zr 0.48963 0.23963 0.47927 1.00000
  Zr9 Zr 0.75000 0.01037 0.48963 1.00000
  Zr10 Zr 0.02073 0.26037 0.01037 1.00000
  Zr11 Zr 0.48963 0.75000 0.01037 1.00000
  Zr12 Zr 0.26037 0.75000 0.23963 1.00000
  P1 P 0.50000 0.00000 0.25000 1.00000
  P2 P 0.25000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.25000 0.50000 1.00000
  P4 P 0.25000 0.25000 0.25000 1.00000
  Se1 Se 0.99469 0.98938 0.74469 1.00000
  Se2 Se 0.98938 0.74469 0.99469 1.00000
  Se3 Se 0.25000 0.99469 0.50531 1.00000
  Se4 Se 0.74469 0.99469 0.98938 1.00000
  Se5 Se 0.50531 0.25000 0.99469 1.00000
  Se6 Se 0.74469 0.25000 0.75531 1.00000
  Se7 Se 0.50531 0.75531 0.51062 1.00000
  Se8 Se 0.99469 0.50531 0.25000 1.00000
  Se9 Se 0.51062 0.50531 0.75531 1.00000
  Se10 Se 0.25000 0.75531 0.74469 1.00000
  Se11 Se 0.75531 0.51062 0.50531 1.00000
  Se12 Se 0.75531 0.74469 0.25000 1.00000

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