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Nd2(PH3)3

Alexandria ALEX

Alex-ID: agm006201583 · 空间群: Cm (#8)

基础信息

化学式
Nd2(PH3)3
Alex-ID
agm006201583
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
202.18
ų
晶胞参数 a
4.3535
Å
晶胞参数 b
5.8271
Å
晶胞参数 c
8.4475
Å
α 角
102.31
°
β 角
104.70
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2(PH3)3
Nd
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
-0.3651
eV/atom
校正后总能量
-60.0440
eV
原始总能量
-60.0440
eV

电子结构

间接带隙
1.2690
eV
直接带隙
1.2690
eV
费米能级态密度
-0.0012
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1553_spg8

分解产物

Nd2PH3 PH4 NdP

计算时间

2024-02-22 02:44:57

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: agm006201583).

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 agm006201583
data_agm006201583
_cell_length_a     4.35345
_cell_length_b     5.82709
_cell_length_c     8.44746
_cell_angle_alpha  102.30651
_cell_angle_beta   104.70044
_cell_angle_gamma  90.00538
_cell_volume       202.18375
_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 0.49687 0.83781 0.56713 1.00000
  Nd2 Nd 0.92398 0.22971 0.41940 1.00000
  P1 P 0.54164 0.37906 0.65762 1.00000
  P2 P 0.69009 0.05061 0.95090 1.00000
  P3 P 0.87979 0.68474 0.32986 1.00000
  H1 H 0.96220 0.21016 0.00972 1.00000
  H2 H 0.47805 0.21020 0.01188 1.00000
  H3 H 0.02088 0.98556 0.61597 1.00000
  H4 H 0.23477 0.68506 0.04200 1.00000
  H5 H 0.79384 0.56692 0.15672 1.00000
  H6 H 0.62855 0.49378 0.83150 1.00000
  H7 H 0.76118 0.93545 0.09072 1.00000
  H8 H 0.18894 0.64769 0.94732 1.00000
  H9 H 0.39922 0.08325 0.36926 1.00000
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