导航

HEAS Data Platform · 材料科学计算数据库

Ta2Ga3Ni

Alexandria ALEX

Alex-ID: agm005683236 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ta2Ga3Ni
Alex-ID
agm005683236
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
177.44
ų
晶胞参数 a
5.1052
Å
晶胞参数 b
5.1052
Å
晶胞参数 c
7.8613
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ta2Ga3Ni
Ta
4.00 · 33.3%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.3250
eV/atom
校正后总能量
-81.0542
eV
原始总能量
-81.0542
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
3.4570
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Ta5Ga13 Ga3Ni2 Ta3Ga2

计算时间

2023-08-23 11:04:32.810774

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: agm005683236).

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 agm005683236
data_agm005683236
_cell_length_a     5.10520
_cell_length_b     5.10520
_cell_length_c     7.86132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       177.43985
_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
  Ta1 Ta 0.66667 0.33333 0.43186 1.00000
  Ta2 Ta 0.33333 0.66667 0.56814 1.00000
  Ta3 Ta 0.33333 0.66667 0.93186 1.00000
  Ta4 Ta 0.66667 0.33333 0.06814 1.00000
  Ga1 Ga 0.16872 0.33744 0.25000 1.00000
  Ga2 Ga 0.33745 0.16872 0.75000 1.00000
  Ga3 Ga 0.83128 0.66256 0.75000 1.00000
  Ga4 Ga 0.16872 0.83128 0.25000 1.00000
  Ga5 Ga 0.83128 0.16872 0.75000 1.00000
  Ga6 Ga 0.66255 0.83128 0.25000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
获取直接链接