ZrNp2P3

Alexandria ALEX

Alex-ID: agm005657243 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

ZrNp2P3

Alex-ID

agm005657243

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

494.42

Å³

晶胞参数 a

6.7202

晶胞参数 b

6.7202

晶胞参数 c

12.2385

α 角

100.57

β 角

100.57

γ 角

109.39

组成

元素组成（原子分数）

组成信息

化学式

ZrNp2P3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0693

eV/atom

校正后总能量

-228.3002

原始总能量

-228.3002

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

58.6787

总磁矩

-29.0818

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

ZrNp2P3

计算时间

2023-08-24 09:07:06.756267

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: agm005657243).

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 agm005657243
data_agm005657243
_cell_length_a     6.72021
_cell_length_b     6.72021
_cell_length_c     12.23854
_cell_angle_alpha  100.56852
_cell_angle_beta   100.56853
_cell_angle_gamma  109.38772
_cell_volume       494.41522
_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
  Zr1 Zr 0.91669 0.91669 0.83339 1.00000
  Zr2 Zr 0.33331 0.83331 0.66661 1.00000
  Zr3 Zr 0.16669 0.66669 0.33339 1.00000
  Zr4 Zr 0.08331 0.08331 0.16661 1.00000
  Np1 Np 0.99920 0.49920 0.99840 1.00000
  Np2 Np 0.41713 0.41713 0.83425 1.00000
  Np3 Np 0.83287 0.33287 0.66575 1.00000
  Np4 Np 0.25080 0.25080 0.50160 1.00000
  Np5 Np 0.74920 0.74920 0.49840 1.00000
  Np6 Np 0.66713 0.16713 0.33425 1.00000
  Np7 Np 0.58287 0.58287 0.16575 1.00000
  Np8 Np 0.50080 0.00080 0.00160 1.00000
  P1 P 0.16690 0.67397 0.83107 1.00000
  P2 P 0.66416 0.15710 0.83107 1.00000
  P3 P 0.08310 0.07603 0.66893 1.00000
  P4 P 0.58584 0.59290 0.66893 1.00000
  P5 P 0.00855 0.50855 0.50000 1.00000
  P6 P 0.49145 0.99145 0.50000 1.00000
  P7 P 0.40710 0.41416 0.33107 1.00000
  P8 P 0.92397 0.91690 0.33107 1.00000
  P9 P 0.84290 0.33584 0.16893 1.00000
  P10 P 0.32603 0.83310 0.16893 1.00000
  P11 P 0.24145 0.24145 0.00000 1.00000
  P12 P 0.75855 0.75855 1.00000 1.00000

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