TiNi2(AuO2)3

Alexandria ALEX

Alex-ID: agm017889556 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TiNi2(AuO2)3

Alex-ID

agm017889556

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

149.33

Å³

晶胞参数 a

5.2810

晶胞参数 b

5.2810

晶胞参数 c

6.4266

α 角

82.13

β 角

82.13

γ 角

119.97

组成

元素组成（原子分数）

组成信息

化学式

TiNi2(AuO2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3327

eV/atom

校正后总能量

-75.0362

原始总能量

-66.4945

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

3.1929

总磁矩

3.6139

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

TiNi2(AuO2)3

计算时间

2024-10-01 14:17:30.421765

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: agm017889556).

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 agm017889556
data_agm017889556
_cell_length_a     5.28098
_cell_length_b     5.28098
_cell_length_c     6.42658
_cell_angle_alpha  82.12796
_cell_angle_beta   82.12796
_cell_angle_gamma  119.96859
_cell_volume       149.33359
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33341 0.66659 0.50000 1.00000
  Ni2 Ni 0.66659 0.33341 0.50000 1.00000
  Au1 Au 0.16373 0.83627 0.00000 1.00000
  Au2 Au 0.83627 0.16373 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.05673 0.73612 0.33089 1.00000
  O2 O 0.62437 0.62437 0.66927 1.00000
  O3 O 0.94327 0.26388 0.66911 1.00000
  O4 O 0.73612 0.05673 0.33089 1.00000
  O5 O 0.37563 0.37563 0.33073 1.00000
  O6 O 0.26388 0.94327 0.66911 1.00000

获取直接链接