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Zn2P2H3

Alexandria ALEX

Alex-ID: agm006282152 · 空间群: P1 (#1)

基础信息

化学式
Zn2P2H3
Alex-ID
agm006282152
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
103.19
ų
晶胞参数 a
4.1546
Å
晶胞参数 b
4.3156
Å
晶胞参数 c
7.1365
Å
α 角
79.19
°
β 角
89.77
°
γ 角
55.84
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2P2H3
Zn
2.00 · 28.6%
P
2.00 · 28.6%
H
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1797
eV/atom
形成能
0.0339
eV/atom
校正后总能量
-22.8582
eV
原始总能量
-22.8582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.0183
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_26_spg8

分解产物

PH4 Zn3P2 ZnH2

计算时间

2024-02-21 03:34:06

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: agm006282152).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006282152
data_agm006282152
_cell_length_a     4.15464
_cell_length_b     4.31563
_cell_length_c     7.13652
_cell_angle_alpha  79.18952
_cell_angle_beta   89.77034
_cell_angle_gamma  55.84017
_cell_volume       103.19096
_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 0.80258 0.83635 0.40813 1.00000
  Zn2 Zn 0.15057 0.12089 0.60756 1.00000
  P1 P 0.24426 0.93847 0.23874 1.00000
  P2 P 0.79934 0.87442 0.75498 1.00000
  H1 H 0.05125 0.28610 0.09331 1.00000
  H2 H 0.55842 0.26361 0.78484 1.00000
  H3 H 0.39358 0.68017 0.11244 1.00000
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