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Na2P2H5

Alexandria ALEX

Alex-ID: agm006284146 · 空间群: P1 (#1)

基础信息

化学式
Na2P2H5
Alex-ID
agm006284146
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
152.76
ų
晶胞参数 a
5.8703
Å
晶胞参数 b
4.3344
Å
晶胞参数 c
6.8841
Å
α 角
103.33
°
β 角
69.50
°
γ 角
110.22
°

组成

元素组成(原子分数)
组成信息
化学式
Na2P2H5
Na
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1479
eV/atom
形成能
-0.1032
eV/atom
校正后总能量
-30.5852
eV
原始总能量
-30.5852
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
1.4007
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1637_spg1

分解产物

NaPH6 NaPH2

计算时间

2024-02-24 17:41:20

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: agm006284146).

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 agm006284146
data_agm006284146
_cell_length_a     5.87025
_cell_length_b     4.33438
_cell_length_c     6.88409
_cell_angle_alpha  103.32980
_cell_angle_beta   69.49780
_cell_angle_gamma  110.21516
_cell_volume       152.75725
_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 0.56871 0.79996 0.73950 1.00000
  Na2 Na 0.53456 0.93614 0.23981 1.00000
  P1 P 0.08839 0.48179 0.06588 1.00000
  P2 P 0.77612 0.45335 0.95031 1.00000
  H1 H 0.93999 0.48184 0.28487 1.00000
  H2 H 0.95250 0.56571 0.75556 1.00000
  H3 H 0.96867 0.03178 0.44115 1.00000
  H4 H 0.08898 0.10832 0.47651 1.00000
  H5 H 0.08207 0.14111 0.04641 1.00000
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