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Ti2Ga2Ni

Alexandria ALEX

Alex-ID: agm003405751 · 空间群: Ibam (#72)

基础信息

化学式
Ti2Ga2Ni
Alex-ID
agm003405751
元素数
3
位点数
10
空间群
Ibam (#72)
晶系
orthorhombic
体积
155.22
ų
晶胞参数 a
5.1006
Å
晶胞参数 b
5.2815
Å
晶胞参数 c
6.8321
Å
α 角
112.74
°
β 角
111.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Ga2Ni
Ti
4.00 · 40.0%
Ga
4.00 · 40.0%
Ni
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1945
eV/atom
形成能
-0.3241
eV/atom
校正后总能量
-58.5055
eV
原始总能量
-58.5055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
10.6274
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2_30_spg72

分解产物

TiGaNi TiGa

计算时间

2022-02-12 01:53:46.709899

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: agm003405751).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003405751
data_agm003405751
_cell_length_a     5.10059
_cell_length_b     5.28150
_cell_length_c     6.83209
_cell_angle_alpha  112.73827
_cell_angle_beta   111.91818
_cell_angle_gamma  90.00000
_cell_volume       155.21945
_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 0.32671 0.51012 0.65341 1.00000
  Ti2 Ti 0.67329 0.48988 0.34659 1.00000
  Ti3 Ti 0.17329 0.85670 0.34659 1.00000
  Ti4 Ti 0.82671 0.14330 0.65341 1.00000
  Ga1 Ga 0.90932 0.74523 0.81864 1.00000
  Ga2 Ga 0.09068 0.25477 0.18136 1.00000
  Ga3 Ga 0.59068 0.92658 0.18136 1.00000
  Ga4 Ga 0.40932 0.07342 0.81864 1.00000
  Ni1 Ni 0.75000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.50000 0.00000 1.00000
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