NdAl9Co2

Alexandria ALEX

Alex-ID: agm005923398 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

NdAl9Co2

Alex-ID

agm005923398

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

383.73

Å³

晶胞参数 a

6.8483

晶胞参数 b

8.2315

晶胞参数 c

8.2315

α 角

80.04

β 角

65.42

γ 角

65.42

组成

元素组成（原子分数）

组成信息

化学式

NdAl9Co2

2.00 · 8.3%

18.00 · 75.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0567

eV/atom

形成能

-0.3754

eV/atom

校正后总能量

-114.4686

原始总能量

-114.4685

电子结构

间接带隙

0.0000

直接带隙

0.0202

费米能级态密度

11.0440

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C9_2_spg141

分解产物

Nd(Al4Co)2 NdAl3 Al9Co2

计算时间

2023-07-24 05:08:48.931720

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: agm005923398).

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 agm005923398
data_agm005923398
_cell_length_a     6.84827
_cell_length_b     8.23150
_cell_length_c     8.23150
_cell_angle_alpha  80.03544
_cell_angle_beta   65.41899
_cell_angle_gamma  65.41899
_cell_volume       383.72887
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.25000 0.50000 0.50000 1.00000
  Al1 Al 0.75000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.01390 0.92427 0.67982 1.00000
  Al4 Al 0.61799 0.07573 0.32018 1.00000
  Al5 Al 0.68818 0.17982 0.57573 1.00000
  Al6 Al 0.44372 0.82018 0.42427 1.00000
  Al7 Al 0.73610 0.82018 0.57573 1.00000
  Al8 Al 0.13201 0.17982 0.42427 1.00000
  Al9 Al 0.06182 0.92427 0.32018 1.00000
  Al10 Al 0.30628 0.07573 0.67982 1.00000
  Al11 Al 0.73610 0.57573 0.82018 1.00000
  Al12 Al 0.13201 0.42427 0.17982 1.00000
  Al13 Al 0.06182 0.32018 0.92427 1.00000
  Al14 Al 0.30628 0.67982 0.07573 1.00000
  Al15 Al 0.01390 0.67982 0.92427 1.00000
  Al16 Al 0.61799 0.32018 0.07573 1.00000
  Al17 Al 0.68818 0.57573 0.17982 1.00000
  Al18 Al 0.44372 0.42427 0.82018 1.00000
  Co1 Co 0.87500 0.25000 0.75000 1.00000
  Co2 Co 0.87500 0.75000 0.25000 1.00000
  Co3 Co 0.87500 0.25000 0.25000 1.00000
  Co4 Co 0.37500 0.75000 0.75000 1.00000

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