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Np3Co3As4

Alexandria ALEX

Alex-ID: agm005682289 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Np3Co3As4
Alex-ID
agm005682289
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
349.19
ų
晶胞参数 a
7.6835
Å
晶胞参数 b
7.6835
Å
晶胞参数 c
7.6835
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Np3Co3As4
Np
6.00 · 30.0%
Co
6.00 · 30.0%
As
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5186
eV/atom
校正后总能量
-167.9546
eV
原始总能量
-167.9546
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
41.4456
总磁矩
12.0157
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Np3Co3As4

计算时间

2023-06-29 08:09:45.242961

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: agm005682289).

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 agm005682289
data_agm005682289
_cell_length_a     7.68353
_cell_length_b     7.68353
_cell_length_c     7.68353
_cell_angle_alpha  109.47124
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       349.18941
_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 0.62500 0.75000 0.87500 1.00000
  Np2 Np 0.87500 0.25000 0.62500 1.00000
  Np3 Np 0.12500 0.37500 0.25000 1.00000
  Np4 Np 0.37500 0.12500 0.75000 1.00000
  Np5 Np 0.25000 0.87500 0.12500 1.00000
  Np6 Np 0.75000 0.62500 0.37500 1.00000
  Co1 Co 0.12500 0.75000 0.37500 1.00000
  Co2 Co 0.37500 0.25000 0.12500 1.00000
  Co3 Co 0.62500 0.87500 0.25000 1.00000
  Co4 Co 0.87500 0.62500 0.75000 1.00000
  Co5 Co 0.25000 0.37500 0.62500 1.00000
  Co6 Co 0.75000 0.12500 0.87500 1.00000
  As1 As 0.00000 0.00000 0.33783 1.00000
  As2 As 0.50000 0.33783 0.50000 1.00000
  As3 As 0.66217 0.16217 0.16217 1.00000
  As4 As 0.00000 0.00000 0.83783 1.00000
  As5 As 0.83783 0.50000 1.00000 1.00000
  As6 As 0.50000 0.83783 0.50000 1.00000
  As7 As 0.33783 0.50000 1.00000 1.00000
  As8 As 0.16217 0.66217 0.66217 1.00000
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