Y3(GaNi)4

Alexandria ALEX

Alex-ID: agm005708268 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Y3(GaNi)4

Alex-ID

agm005708268

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

196.29

Å³

晶胞参数 a

4.1956

晶胞参数 b

3.7285

晶胞参数 c

12.8642

α 角

81.61

β 角

80.49

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

Y3(GaNi)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0367

eV/atom

形成能

-0.5845

eV/atom

校正后总能量

-61.0720

原始总能量

-61.0720

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9184

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

YGa2Ni3 YGa2Ni YGaNi

计算时间

2023-07-02 01:32:04.707111

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: agm005708268).

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

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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 agm005708268
data_agm005708268
_cell_length_a     4.19565
_cell_length_b     3.72849
_cell_length_c     12.86418
_cell_angle_alpha  81.60958
_cell_angle_beta   80.49188
_cell_angle_gamma  90.02444
_cell_volume       196.28879
_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
  Y1 Y 0.64620 0.14612 0.70496 1.00000
  Y2 Y 0.35378 0.85391 0.29504 1.00000
  Y3 Y 0.99998 0.00000 0.00000 1.00000
  Ga1 Ga 0.55205 0.55007 0.89671 1.00000
  Ga2 Ga 0.44792 0.44994 0.10329 1.00000
  Ga3 Ga 0.80593 0.30677 0.38929 1.00000
  Ga4 Ga 0.19405 0.69327 0.61071 1.00000
  Ni1 Ni 0.09877 0.59581 0.80463 1.00000
  Ni2 Ni 0.25399 0.25338 0.49168 1.00000
  Ni3 Ni 0.74599 0.74666 0.50832 1.00000
  Ni4 Ni 0.90120 0.40422 0.19537 1.00000

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