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Nd2ZnNi7P3

Alexandria ALEX

Alex-ID: agm020082147 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Nd2ZnNi7P3
Alex-ID
agm020082147
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
188.80
ų
晶胞参数 a
12.3394
Å
晶胞参数 b
12.3394
Å
晶胞参数 c
12.3394
Å
α 角
161.51
°
β 角
161.51
°
γ 角
26.26
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2ZnNi7P3
Nd
2.00 · 15.4%
Zn
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7387
eV/atom
校正后总能量
-77.1432
eV
原始总能量
-77.1432
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
7.4125
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

Nd2ZnNi7P3

计算时间

2025-01-24 19:12:43

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: agm020082147).

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 agm020082147
data_agm020082147
_cell_length_a     12.33944
_cell_length_b     12.33944
_cell_length_c     12.33944
_cell_angle_alpha  161.51487
_cell_angle_beta   161.51487
_cell_angle_gamma  26.25788
_cell_volume       188.80497
_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 0.34070 0.34070 0.00000 1.00000
  Nd2 Nd 0.65930 0.65930 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.06349 0.56349 0.50000 1.00000
  Ni2 Ni 0.56437 0.06437 0.50000 1.00000
  Ni3 Ni 0.93563 0.43563 0.50000 1.00000
  Ni4 Ni 0.43651 0.93651 0.50000 1.00000
  Ni5 Ni 0.20776 0.20776 0.00000 1.00000
  Ni6 Ni 0.79224 0.79224 0.00000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.11045 0.11045 0.00000 1.00000
  P2 P 0.88955 0.88955 0.00000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
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