Ti4Ni2O

Alexandria ALEX

Alex-ID: agm005249178 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

Ti4Ni2O

Alex-ID

agm005249178

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

373.16

Å³

晶胞参数 a

8.0811

晶胞参数 b

8.0811

晶胞参数 c

8.0811

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ti4Ni2O

16.00 · 57.1%

8.00 · 28.6%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.6777

eV/atom

形成能

-0.4284

eV/atom

校正后总能量

-204.4190

原始总能量

-184.2978

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.8929

总磁矩

7.9105

μB

其他信息

原型 ID

AB2C4_146_spg227

分解产物

TiNi Ti2O

计算时间

2023-05-12 05:38:47.298249

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: agm005249178).

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 agm005249178
data_agm005249178
_cell_length_a     8.08110
_cell_length_b     8.08110
_cell_length_c     8.08110
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       373.16163
_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
  Ti1 Ti 0.06947 0.43053 0.43053 1.00000
  Ti2 Ti 0.06947 0.06947 0.43053 1.00000
  Ti3 Ti 0.06947 0.43053 0.06947 1.00000
  Ti4 Ti 0.43053 0.06947 0.06947 1.00000
  Ti5 Ti 0.43053 0.43053 0.06947 1.00000
  Ti6 Ti 0.43053 0.06947 0.43053 1.00000
  Ti7 Ti 0.18053 0.81947 0.81947 1.00000
  Ti8 Ti 0.18053 0.18053 0.81947 1.00000
  Ti9 Ti 0.18053 0.81947 0.18053 1.00000
  Ti10 Ti 0.81947 0.18053 0.18053 1.00000
  Ti11 Ti 0.81947 0.81947 0.18053 1.00000
  Ti12 Ti 0.81947 0.18053 0.81947 1.00000
  Ti13 Ti 0.12500 0.62500 0.62500 1.00000
  Ti14 Ti 0.62500 0.62500 0.12500 1.00000
  Ti15 Ti 0.62500 0.12500 0.62500 1.00000
  Ti16 Ti 0.62500 0.62500 0.62500 1.00000
  Ni1 Ni 0.48579 0.83807 0.83807 1.00000
  Ni2 Ni 0.83807 0.83807 0.48579 1.00000
  Ni3 Ni 0.83807 0.48579 0.83807 1.00000
  Ni4 Ni 0.83807 0.83807 0.83807 1.00000
  Ni5 Ni 0.76421 0.41193 0.41193 1.00000
  Ni6 Ni 0.41193 0.41193 0.76421 1.00000
  Ni7 Ni 0.41193 0.76421 0.41193 1.00000
  Ni8 Ni 0.41193 0.41193 0.41193 1.00000
  O1 O 0.62500 0.12500 0.12500 1.00000
  O2 O 0.12500 0.12500 0.62500 1.00000
  O3 O 0.12500 0.62500 0.12500 1.00000
  O4 O 0.12500 0.12500 0.12500 1.00000

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