Zr12Ti4Ni8O

Alexandria ALEX

Alex-ID: agm005288732 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Zr12Ti4Ni8O

Alex-ID

agm005288732

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

422.36

Å³

晶胞参数 a

8.4133

晶胞参数 b

8.4133

晶胞参数 c

8.4133

α 角

60.13

β 角

60.13

γ 角

60.13

组成

元素组成（原子分数）

组成信息

化学式

Zr12Ti4Ni8O

12.00 · 48.0%

4.00 · 16.0%

8.00 · 32.0%

1.00 · 4.0%

能量与稳定性

凸包上方能量

0.9054

eV/atom

形成能

0.3514

eV/atom

校正后总能量

-176.6029

原始总能量

-158.5886

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

33.8059

总磁矩

4.6206

μB

其他信息

原型 ID

AB4C8D12_4_spg166

分解产物

Zr2Ni Ti6O ZrNi ZrTi2O

计算时间

2023-05-10 12:29:02.491098

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: agm005288732).

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 agm005288732
data_agm005288732
_cell_length_a     8.41326
_cell_length_b     8.41326
_cell_length_c     8.41326
_cell_angle_alpha  60.13316
_cell_angle_beta   60.13316
_cell_angle_gamma  60.13316
_cell_volume       422.36266
_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
  Zr1 Zr 0.43164 0.43164 0.82086 1.00000
  Zr2 Zr 0.43164 0.82086 0.43164 1.00000
  Zr3 Zr 0.82086 0.43164 0.43164 1.00000
  Zr4 Zr 0.81783 0.81783 0.42708 1.00000
  Zr5 Zr 0.81783 0.42708 0.81783 1.00000
  Zr6 Zr 0.42708 0.81783 0.81783 1.00000
  Zr7 Zr 0.56836 0.56836 0.17914 1.00000
  Zr8 Zr 0.56836 0.17914 0.56836 1.00000
  Zr9 Zr 0.17914 0.56836 0.56836 1.00000
  Zr10 Zr 0.18217 0.18217 0.57292 1.00000
  Zr11 Zr 0.18217 0.57292 0.18217 1.00000
  Zr12 Zr 0.57292 0.18217 0.18217 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.79116 0.79116 0.79116 1.00000
  Ni2 Ni 0.10944 0.79627 0.79627 1.00000
  Ni3 Ni 0.79627 0.10944 0.79627 1.00000
  Ni4 Ni 0.79627 0.79627 0.10944 1.00000
  Ni5 Ni 0.20884 0.20884 0.20884 1.00000
  Ni6 Ni 0.89056 0.20373 0.20373 1.00000
  Ni7 Ni 0.20373 0.89056 0.20373 1.00000
  Ni8 Ni 0.20373 0.20373 0.89056 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000

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