Np3As2P

Alexandria ALEX

Alex-ID: agm038614101 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Np3As2P

Alex-ID

agm038614101

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

568.14

Å³

晶胞参数 a

13.4888

晶胞参数 b

12.8599

晶胞参数 c

7.0293

α 角

79.53

β 角

69.64

γ 角

30.83

组成

元素组成（原子分数）

组成信息

化学式

Np3As2P

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0041

eV/atom

形成能

-0.7409

eV/atom

校正后总能量

-231.9056

原始总能量

-231.9055

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

93.5809

总磁矩

45.7407

μB

其他信息

原型 ID

AB2C3_2988_spg70

分解产物

NpAs NpP

计算时间

2025-01-19 04:17:50

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: agm038614101).

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 agm038614101
data_agm038614101
_cell_length_a     13.48882
_cell_length_b     12.85995
_cell_length_c     7.02934
_cell_angle_alpha  79.53401
_cell_angle_beta   69.63862
_cell_angle_gamma  30.82737
_cell_volume       568.13849
_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
  Np1 Np 0.66456 0.16564 0.84281 1.00000
  Np2 Np 0.16564 0.66456 0.32699 1.00000
  Np3 Np 0.58544 0.08436 0.40719 1.00000
  Np4 Np 0.08436 0.58544 0.92301 1.00000
  Np5 Np 0.49178 0.00822 0.00822 1.00000
  Np6 Np 0.00822 0.49178 0.49178 1.00000
  Np7 Np 0.92301 0.40719 0.08436 1.00000
  Np8 Np 0.40719 0.92301 0.58544 1.00000
  Np9 Np 0.32699 0.84281 0.16564 1.00000
  Np10 Np 0.84281 0.32699 0.66456 1.00000
  Np11 Np 0.75822 0.24178 0.24178 1.00000
  Np12 Np 0.24178 0.75822 0.75822 1.00000
  As1 As 0.99874 0.99874 0.50126 1.00000
  As2 As 0.41790 0.41790 0.58210 1.00000
  As3 As 0.83210 0.83210 0.66790 1.00000
  As4 As 0.25126 0.25126 0.74874 1.00000
  As5 As 0.74874 0.74874 0.25126 1.00000
  As6 As 0.66790 0.66790 0.83210 1.00000
  As7 As 0.58210 0.58210 0.41790 1.00000
  As8 As 0.50126 0.50126 0.99874 1.00000
  P1 P 0.91673 0.91673 0.08327 1.00000
  P2 P 0.33327 0.33327 0.16673 1.00000
  P3 P 0.16673 0.16673 0.33327 1.00000
  P4 P 0.08327 0.08327 0.91673 1.00000

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