NpAlAu11

Alexandria ALEX

Alex-ID: agm005703453 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NpAlAu11

Alex-ID

agm005703453

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

250.79

Å³

晶胞参数 a

5.5377

晶胞参数 b

7.2341

晶胞参数 c

7.2495

α 角

82.18

β 角

67.55

γ 角

69.13

组成

元素组成（原子分数）

组成信息

化学式

NpAlAu11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0262

eV/atom

形成能

-0.1140

eV/atom

校正后总能量

-54.2199

原始总能量

-54.2199

电子结构

间接带隙

0.0000

直接带隙

0.0091

费米能级态密度

10.0494

总磁矩

4.2343

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

NpAu4 AlAu4 Au

计算时间

2023-06-29 14:38:07.499157

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: agm005703453).

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 agm005703453
data_agm005703453
_cell_length_a     5.53769
_cell_length_b     7.23406
_cell_length_c     7.24953
_cell_angle_alpha  82.18034
_cell_angle_beta   67.54646
_cell_angle_gamma  69.13131
_cell_volume       250.79201
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30757 0.21798 0.20910 1.00000
  Au2 Au 0.69243 0.78202 0.79090 1.00000
  Au3 Au 0.48333 0.78202 0.20910 1.00000
  Au4 Au 0.51667 0.21798 0.79090 1.00000
  Au5 Au 0.34325 0.65127 0.66203 1.00000
  Au6 Au 0.65675 0.34873 0.33797 1.00000
  Au7 Au 0.99471 0.34873 0.66203 1.00000
  Au8 Au 0.00529 0.65127 0.33797 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000

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