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Ti7GaNi5

Alexandria ALEX

Alex-ID: agm003679080 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Ti7GaNi5
Alex-ID
agm003679080
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
188.15
ų
晶胞参数 a
4.9224
Å
晶胞参数 b
6.6585
Å
晶胞参数 c
6.6585
Å
α 角
79.48
°
β 角
68.31
°
γ 角
68.31
°

组成

元素组成（原子分数）
组成信息
化学式
Ti7GaNi5
Ti
7.00 · 53.8%
Ga
1.00 · 7.7%
Ni
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.1100
eV/atom
形成能
-0.2878
eV/atom
校正后总能量
-90.9545
eV
原始总能量
-90.9545
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
19.0401
总磁矩
1.2289
μB

其他信息

原型 ID

AB5C7_33_spg44

分解产物

Ti2Ga TiNi

计算时间

2022-04-10 08:49:42.622595

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: agm003679080).

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 agm003679080
data_agm003679080
_cell_length_a     4.92236
_cell_length_b     6.65845
_cell_length_c     6.65845
_cell_angle_alpha  79.48095
_cell_angle_beta   68.30706
_cell_angle_gamma  68.30706
_cell_volume       188.14899
_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 0.56781 0.43219 0.43219 1.00000
  Ti2 Ti 0.21845 0.78155 0.78155 1.00000
  Ti3 Ti 0.01361 0.30718 0.66559 1.00000
  Ti4 Ti 0.01361 0.66559 0.30718 1.00000
  Ti5 Ti 0.26649 0.23351 0.23351 1.00000
  Ti6 Ti 0.54575 0.79708 0.11141 1.00000
  Ti7 Ti 0.54575 0.11141 0.79708 1.00000
  Ga1 Ga 0.91377 0.08623 0.08623 1.00000
  Ni1 Ni 0.53124 0.97812 0.46305 1.00000
  Ni2 Ni 0.02759 0.97812 0.46305 1.00000
  Ni3 Ni 0.53124 0.46305 0.97812 1.00000
  Ni4 Ni 0.02759 0.46305 0.97812 1.00000
  Ni5 Ni 0.79710 0.70290 0.70290 1.00000
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