导航

HEAS Data Platform · 材料科学计算数据库

Ti2Ga15Ni2

Alexandria ALEX

Alex-ID: agm008647355 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ti2Ga15Ni2
Alex-ID
agm008647355
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
334.04
ų
晶胞参数 a
6.5958
Å
晶胞参数 b
6.9725
Å
晶胞参数 c
9.1850
Å
α 角
92.39
°
β 角
108.03
°
γ 角
120.91
°

组成

元素组成（原子分数）
组成信息
化学式
Ti2Ga15Ni2
Ti
2.00 · 10.5%
Ga
15.00 · 78.9%
Ni
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1335
eV/atom
形成能
-0.1355
eV/atom
校正后总能量
-75.3714
eV
原始总能量
-75.3714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.1045
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_40_spg2

分解产物

Ga5Ni Ga7Ni3 TiGa3

计算时间

2024-03-19 03:24:35

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: agm008647355).

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 agm008647355
data_agm008647355
_cell_length_a     6.59576
_cell_length_b     6.97247
_cell_length_c     9.18498
_cell_angle_alpha  92.39249
_cell_angle_beta   108.03184
_cell_angle_gamma  120.90519
_cell_volume       334.03725
_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 0.31282 0.33461 0.58338 1.00000
  Ti2 Ti 0.68718 0.66539 0.41662 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.58414 0.60725 0.89481 1.00000
  Ga5 Ga 0.13836 0.37145 0.27738 1.00000
  Ga6 Ga 0.16092 0.12571 0.81330 1.00000
  Ga7 Ga 0.86164 0.62855 0.72262 1.00000
  Ga8 Ga 0.83908 0.87429 0.18670 1.00000
  Ga9 Ga 0.41586 0.39275 0.10519 1.00000
  Ga10 Ga 0.60018 0.17248 0.74719 1.00000
  Ga11 Ga 0.48299 0.22392 0.35955 1.00000
  Ga12 Ga 0.17564 0.91390 0.46687 1.00000
  Ga13 Ga 0.39982 0.82752 0.25281 1.00000
  Ga14 Ga 0.51701 0.77608 0.64045 1.00000
  Ga15 Ga 0.82436 0.08610 0.53313 1.00000
  Ni1 Ni 0.10231 0.88294 0.01249 1.00000
  Ni2 Ni 0.89769 0.11706 0.98751 1.00000
获取直接链接