Np6Fe3H

Alexandria ALEX

Alex-ID: agm006437397 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Np6Fe3H

Alex-ID

agm006437397

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

344.91

Å³

晶胞参数 a

6.2549

晶胞参数 b

6.7716

晶胞参数 c

9.7272

α 角

56.84

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np6Fe3H

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.3840

eV/atom

形成能

0.3127

eV/atom

校正后总能量

-206.2904

原始总能量

-206.2904

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

40.4624

总磁矩

20.6905

μB

其他信息

原型 ID

AB3C6_172_spg14

分解产物

NpFe Np NpH3

计算时间

2024-06-24 12:06:35.937364

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: agm006437397).

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 agm006437397
data_agm006437397
_cell_length_a     6.25487
_cell_length_b     6.77156
_cell_length_c     9.72719
_cell_angle_alpha  56.84332
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.91490
_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 0.83941 0.30829 0.01859 1.00000
  Np2 Np 0.80786 0.89215 0.41927 1.00000
  Np3 Np 0.60287 0.61857 0.68813 1.00000
  Np4 Np 0.39713 0.38143 0.31187 1.00000
  Np5 Np 0.19214 0.10785 0.58073 1.00000
  Np6 Np 0.16059 0.69171 0.98141 1.00000
  Np7 Np 0.66059 0.30829 0.51859 1.00000
  Np8 Np 0.69214 0.89215 0.91927 1.00000
  Np9 Np 0.89713 0.61857 0.18813 1.00000
  Np10 Np 0.10287 0.38143 0.81187 1.00000
  Np11 Np 0.30786 0.10785 0.08073 1.00000
  Np12 Np 0.33941 0.69171 0.48141 1.00000
  Fe1 Fe 0.07147 0.15984 0.28213 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.92853 0.84016 0.71787 1.00000
  Fe4 Fe 0.42853 0.15984 0.78213 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  Fe6 Fe 0.57147 0.84016 0.21787 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000

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