Na2AgPSe4

Alexandria ALEX

Alex-ID: agm004765764 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Na2AgPSe4

Alex-ID

agm004765764

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

210.59

Å³

晶胞参数 a

7.4565

晶胞参数 b

7.4555

晶胞参数 c

6.4990

α 角

125.11

β 角

125.15

γ 角

89.83

组成

元素组成（原子分数）

组成信息

化学式

Na2AgPSe4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0218

eV/atom

形成能

-0.5217

eV/atom

校正后总能量

-29.0354

原始总能量

-29.0354

电子结构

间接带隙

1.0124

直接带隙

1.1569

费米能级态密度

-0.0022

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_400_spg23

分解产物

AgSe2 Ag2Se Na2PSe3

计算时间

2022-07-17 06:44:20.700622

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: agm004765764).

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 agm004765764
data_agm004765764
_cell_length_a     7.45647
_cell_length_b     7.45549
_cell_length_c     6.49896
_cell_angle_alpha  125.10799
_cell_angle_beta   125.14770
_cell_angle_gamma  89.83068
_cell_volume       210.59424
_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
  Na1 Na 0.49117 0.99132 0.98288 1.00000
  Na2 Na 0.23514 0.23462 0.46918 1.00000
  Ag1 Ag 0.98655 0.48715 0.97418 1.00000
  P1 P 0.73509 0.73506 0.47010 1.00000
  Se1 Se 0.74026 0.71411 0.80438 1.00000
  Se2 Se 0.75712 0.40589 0.13646 1.00000
  Se3 Se 0.37836 0.72861 0.13423 1.00000
  Se4 Se 0.06335 0.09028 0.80269 1.00000

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