Nd2ZnP3Pt7

Alexandria ALEX

Alex-ID: agm020044671 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Nd2ZnP3Pt7

Alex-ID

agm020044671

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

227.61

Å³

晶胞参数 a

13.7220

晶胞参数 b

13.7220

晶胞参数 c

13.7220

α 角

162.73

β 角

162.73

γ 角

24.52

组成

元素组成（原子分数）

组成信息

化学式

Nd2ZnP3Pt7

2.00 · 15.4%

1.00 · 7.7%

3.00 · 23.1%

7.00 · 53.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9134

eV/atom

校正后总能量

-81.5425

原始总能量

-81.5425

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.7227

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

Nd2ZnP3Pt7

计算时间

2025-03-07 06:17:47

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: agm020044671).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020044671
data_agm020044671
_cell_length_a     13.72196
_cell_length_b     13.72196
_cell_length_c     13.72196
_cell_angle_alpha  162.73185
_cell_angle_beta   162.73185
_cell_angle_gamma  24.51510
_cell_volume       227.60915
_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 0.08551 0.58551 0.50000 1.00000
  Nd2 Nd 0.41449 0.91449 0.50000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  P1 P 0.86941 0.36941 0.50000 1.00000
  P2 P 0.63059 0.13059 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82210 0.82210 0.00000 1.00000
  Pt2 Pt 0.32363 0.32363 0.00000 1.00000
  Pt3 Pt 0.67637 0.67637 0.00000 1.00000
  Pt4 Pt 0.17790 0.17790 0.00000 1.00000
  Pt5 Pt 0.95817 0.45817 0.50000 1.00000
  Pt6 Pt 0.54183 0.04183 0.50000 1.00000
  Pt7 Pt 0.75000 0.25000 0.50000 1.00000

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