AlNi7(TeAs)2

Alexandria ALEX

Alex-ID: agm004592976 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

AlNi7(TeAs)2

Alex-ID

agm004592976

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

187.60

Å³

晶胞参数 a

3.6751

晶胞参数 b

3.6751

晶胞参数 c

14.1281

α 角

82.57

β 角

82.57

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

AlNi7(TeAs)2

1.00 · 8.3%

7.00 · 58.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0326

eV/atom

形成能

-0.2931

eV/atom

校正后总能量

-63.3323

原始总能量

-63.3323

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.0067

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7_158_spg139

分解产物

AlNi5As Al3Ni5 Ni11As8 NiTe2

计算时间

2022-06-25 07:25:24.202390

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: agm004592976).

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 agm004592976
data_agm004592976
_cell_length_a     3.67513
_cell_length_b     3.67513
_cell_length_c     14.12806
_cell_angle_alpha  82.56540
_cell_angle_beta   82.56541
_cell_angle_gamma  89.97558
_cell_volume       187.60111
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.30136 0.30136 0.39692 1.00000
  Ni3 Ni 0.69864 0.69864 0.60308 1.00000
  Ni4 Ni 0.93783 0.43797 0.12547 1.00000
  Ni5 Ni 0.43797 0.93783 0.12547 1.00000
  Ni6 Ni 0.56203 0.06217 0.87453 1.00000
  Ni7 Ni 0.06217 0.56203 0.87453 1.00000
  Te1 Te 0.79178 0.79178 0.41672 1.00000
  Te2 Te 0.20822 0.20822 0.58328 1.00000
  As1 As 0.61347 0.61347 0.77175 1.00000
  As2 As 0.38653 0.38653 0.22825 1.00000

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