Zn(PH4)2

Alexandria ALEX

Alex-ID: agm005962273 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Zn(PH4)2

Alex-ID

agm005962273

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

267.27

Å³

晶胞参数 a

4.6933

晶胞参数 b

8.1149

晶胞参数 c

8.0944

α 角

67.66

β 角

73.15

γ 角

73.19

组成

元素组成（原子分数）

组成信息

化学式

Zn(PH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0683

eV/atom

形成能

-0.0463

eV/atom

校正后总能量

-77.0513

原始总能量

-77.0513

电子结构

间接带隙

3.5902

直接带隙

3.7606

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_1033_spg15

分解产物

PH4 Zn3P2 ZnH2

计算时间

2023-07-10 12:55:24.498294

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: agm005962273).

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 agm005962273
data_agm005962273
_cell_length_a     4.69332
_cell_length_b     8.11490
_cell_length_c     8.09437
_cell_angle_alpha  67.66461
_cell_angle_beta   73.14728
_cell_angle_gamma  73.19119
_cell_volume       267.26792
_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
  Zn1 Zn 0.93216 0.75000 0.25000 1.00000
  Zn2 Zn 0.06784 0.25000 0.75000 1.00000
  P1 P 0.72369 0.75037 0.00151 1.00000
  P2 P 0.52443 0.25037 0.50151 1.00000
  P3 P 0.47557 0.74963 0.49849 1.00000
  P4 P 0.27631 0.24963 0.99849 1.00000
  H1 H 0.23494 0.90427 0.46692 1.00000
  H2 H 0.98407 0.94774 0.20570 1.00000
  H3 H 0.50179 0.88413 0.90706 1.00000
  H4 H 0.46360 0.23317 0.34766 1.00000
  H5 H 0.49821 0.11587 0.09294 1.00000
  H6 H 0.04443 0.26683 0.15234 1.00000
  H7 H 0.53640 0.76683 0.65234 1.00000
  H8 H 0.70702 0.38413 0.40706 1.00000
  H9 H 0.95557 0.73317 0.84766 1.00000
  H10 H 0.60613 0.59573 0.03308 1.00000
  H11 H 0.86249 0.44774 0.70570 1.00000
  H12 H 0.13751 0.55226 0.29430 1.00000
  H13 H 0.39387 0.40427 0.96692 1.00000
  H14 H 0.29298 0.61587 0.59294 1.00000
  H15 H 0.76506 0.09573 0.53308 1.00000
  H16 H 0.01593 0.05226 0.79430 1.00000

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