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Np2In3Co2

Alexandria ALEX

Alex-ID: agm008944804 · 空间群: C2/m (#12)

基础信息

化学式
Np2In3Co2
Alex-ID
agm008944804
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
144.94
ų
晶胞参数 a
4.1742
Å
晶胞参数 b
7.1473
Å
晶胞参数 c
5.5333
Å
α 角
112.29
°
β 角
90.01
°
γ 角
106.98
°

组成

元素组成(原子分数)
组成信息
化学式
Np2In3Co2
Np
2.00 · 28.6%
In
3.00 · 42.9%
Co
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1889
eV/atom
形成能
0.0794
eV/atom
校正后总能量
-47.8820
eV
原始总能量
-47.8820
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
9.3760
总磁矩
3.7969
μB

其他信息

原型 ID

A2B2C3_572_spg2

分解产物

In NpCo

计算时间

2024-03-20 16:17:48

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: agm008944804).

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 agm008944804
data_agm008944804
_cell_length_a     4.17422
_cell_length_b     7.14729
_cell_length_c     5.53335
_cell_angle_alpha  112.28854
_cell_angle_beta   90.01321
_cell_angle_gamma  106.97843
_cell_volume       144.93877
_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 0.73819 0.47662 0.11620 1.00000
  Np2 Np 0.26181 0.52338 0.88380 1.00000
  In1 In 0.40608 0.81302 0.53991 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.59392 0.18698 0.46009 1.00000
  Co1 Co 0.19597 0.39157 0.33079 1.00000
  Co2 Co 0.80403 0.60843 0.66921 1.00000
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