Th2Ni12As7

Alexandria ALEX

Alex-ID: agm005666233 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Th2Ni12As7

Alex-ID

agm005666233

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

301.02

Å³

晶胞参数 a

3.9400

晶胞参数 b

9.3925

晶胞参数 c

9.3925

α 角

120.00

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

Th2Ni12As7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0032

eV/atom

形成能

-0.5276

eV/atom

校正后总能量

-127.8773

原始总能量

-127.8773

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.5442

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Ni5As2 Th6Ni20As13 Ni11As8

计算时间

2023-06-21 08:25:18.938999

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: agm005666233).

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 agm005666233
data_agm005666233
_cell_length_a     3.94000
_cell_length_b     9.39249
_cell_length_c     9.39249
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.01558
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Ni1 Ni 0.50000 0.90659 0.61723 1.00000
  Ni2 Ni 0.50000 0.71064 0.09341 1.00000
  Ni3 Ni 0.50000 0.38277 0.28936 1.00000
  Ni4 Ni 0.50000 0.23345 0.77208 1.00000
  Ni5 Ni 0.50000 0.53863 0.76655 1.00000
  Ni6 Ni 0.50000 0.22792 0.46137 1.00000
  Ni7 Ni 0.00000 0.05351 0.53187 1.00000
  Ni8 Ni 0.00000 0.47836 0.94649 1.00000
  Ni9 Ni 0.00000 0.46813 0.52164 1.00000
  Ni10 Ni 0.00000 0.77536 0.72604 1.00000
  Ni11 Ni 0.00000 0.95068 0.22464 1.00000
  Ni12 Ni 0.00000 0.27396 0.04932 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.04747 0.77552 1.00000
  As3 As 0.00000 0.72805 0.95253 1.00000
  As4 As 0.00000 0.22448 0.27195 1.00000
  As5 As 0.50000 0.63146 0.56792 1.00000
  As6 As 0.50000 0.93646 0.36854 1.00000
  As7 As 0.50000 0.43208 0.06354 1.00000

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