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Nd2P2H5

Alexandria ALEX

Alex-ID: agm006435511 · 空间群: C2 (#5)

基础信息

化学式
Nd2P2H5
Alex-ID
agm006435511
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
300.24
ų
晶胞参数 a
8.1024
Å
晶胞参数 b
8.1024
Å
晶胞参数 c
10.3686
Å
α 角
72.22
°
β 角
72.22
°
γ 角
27.69
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2P2H5
Nd
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2027
eV/atom
形成能
-0.5011
eV/atom
校正后总能量
-82.1469
eV
原始总能量
-82.1468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
3.1064
总磁矩
-0.2241
μB

其他信息

原型 ID

A2B2C5_1413_spg46

分解产物

Nd2PH3 PH4 NdP

计算时间

2024-02-28 03:34:44.997244

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: agm006435511).

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 agm006435511
data_agm006435511
_cell_length_a     8.10242
_cell_length_b     8.10242
_cell_length_c     10.36857
_cell_angle_alpha  72.22287
_cell_angle_beta   72.22287
_cell_angle_gamma  27.68809
_cell_volume       300.24369
_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
  Nd1 Nd 0.39079 0.30985 0.54557 1.00000
  Nd2 Nd 0.69015 0.60921 0.45443 1.00000
  Nd3 Nd 0.91899 0.85160 0.20233 1.00000
  Nd4 Nd 0.14840 0.08101 0.79767 1.00000
  P1 P 0.02374 0.97626 0.50000 1.00000
  P2 P 0.51376 0.48624 0.00000 1.00000
  P3 P 0.79207 0.72418 0.75864 1.00000
  P4 P 0.27582 0.20793 0.24136 1.00000
  H1 H 0.84074 0.25094 0.05242 1.00000
  H2 H 0.74906 0.15926 0.94758 1.00000
  H3 H 0.32582 0.69915 0.39775 1.00000
  H4 H 0.30085 0.67418 0.60225 1.00000
  H5 H 0.83984 0.77129 0.43732 1.00000
  H6 H 0.22871 0.16016 0.56268 1.00000
  H7 H 0.43582 0.36898 0.31535 1.00000
  H8 H 0.63102 0.56418 0.68465 1.00000
  H9 H 0.84333 0.77726 0.85009 1.00000
  H10 H 0.22274 0.15667 0.14991 1.00000
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