Np(Al5Re)2

Alexandria ALEX

Alex-ID: agm017702221 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Np(Al5Re)2

Alex-ID

agm017702221

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

862.94

Å³

晶胞参数 a

6.9439

晶胞参数 b

6.9439

晶胞参数 c

18.0267

α 角

90.00

β 角

90.00

γ 角

96.88

组成

元素组成（原子分数）

组成信息

化学式

Np(Al5Re)2

4.00 · 7.7%

40.00 · 76.9%

8.00 · 15.4%

能量与稳定性

凸包上方能量

0.0045

eV/atom

形成能

-0.2454

eV/atom

校正后总能量

-313.9327

原始总能量

-313.9327

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

40.0546

总磁矩

14.2463

μB

其他信息

原型 ID

AB2C10_11_spg63

分解产物

Al6Re NpAl3 Al11Re4

计算时间

2024-11-03 09:45:46.412218

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: agm017702221).

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 agm017702221
data_agm017702221
_cell_length_a     6.94387
_cell_length_b     6.94387
_cell_length_c     18.02672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.87959
_cell_volume       862.94230
_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 0.25401 0.74599 0.75000 1.00000
  Np2 Np 0.74599 0.25401 0.25000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.34969 0.34969 0.50000 1.00000
  Al2 Al 0.65031 0.65031 0.50000 1.00000
  Al3 Al 0.65031 0.65031 0.00000 1.00000
  Al4 Al 0.34969 0.34969 0.00000 1.00000
  Al5 Al 0.91066 0.65458 0.63024 1.00000
  Al6 Al 0.08934 0.34542 0.36976 1.00000
  Al7 Al 0.08934 0.34542 0.13024 1.00000
  Al8 Al 0.34542 0.08934 0.86976 1.00000
  Al9 Al 0.91066 0.65458 0.86976 1.00000
  Al10 Al 0.65458 0.91066 0.13024 1.00000
  Al11 Al 0.65458 0.91066 0.36976 1.00000
  Al12 Al 0.34542 0.08934 0.63024 1.00000
  Al13 Al 0.91127 0.38867 0.75000 1.00000
  Al14 Al 0.08873 0.61133 0.25000 1.00000
  Al15 Al 0.61133 0.08873 0.75000 1.00000
  Al16 Al 0.38867 0.91127 0.25000 1.00000
  Al17 Al 0.71727 0.28273 0.07367 1.00000
  Al18 Al 0.28273 0.71727 0.92633 1.00000
  Al19 Al 0.28273 0.71727 0.57367 1.00000
  Al20 Al 0.71727 0.28273 0.42633 1.00000
  Al21 Al 0.96646 0.03354 0.67535 1.00000
  Al22 Al 0.03354 0.96646 0.32465 1.00000
  Al23 Al 0.03354 0.96646 0.17535 1.00000
  Al24 Al 0.96646 0.03354 0.82465 1.00000
  Al25 Al 0.00000 0.50000 0.50000 1.00000
  Al26 Al 0.00000 0.50000 0.00000 1.00000
  Al27 Al 0.50000 0.00000 0.00000 1.00000
  Al28 Al 0.50000 0.00000 0.50000 1.00000
  Al29 Al 0.74974 0.25026 0.59352 1.00000
  Al30 Al 0.25026 0.74974 0.40648 1.00000
  Al31 Al 0.25026 0.74974 0.09352 1.00000
  Al32 Al 0.74974 0.25026 0.90648 1.00000
  Al33 Al 0.27033 0.29475 0.75000 1.00000
  Al34 Al 0.72967 0.70525 0.25000 1.00000
  Al35 Al 0.70525 0.72967 0.75000 1.00000
  Al36 Al 0.29475 0.27033 0.25000 1.00000
  Al37 Al 0.50523 0.49477 0.64601 1.00000
  Al38 Al 0.49477 0.50523 0.35399 1.00000
  Al39 Al 0.49477 0.50523 0.14601 1.00000
  Al40 Al 0.50523 0.49477 0.85399 1.00000
  Re1 Re 0.12883 0.37214 0.62063 1.00000
  Re2 Re 0.87117 0.62786 0.37937 1.00000
  Re3 Re 0.87117 0.62786 0.12063 1.00000
  Re4 Re 0.62786 0.87117 0.87937 1.00000
  Re5 Re 0.12883 0.37214 0.87937 1.00000
  Re6 Re 0.37214 0.12883 0.12063 1.00000
  Re7 Re 0.37214 0.12883 0.37937 1.00000
  Re8 Re 0.62786 0.87117 0.62063 1.00000

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