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Ga4CuNi7

Alexandria ALEX

Alex-ID: agm003666491 · 空间群: C2/m (#12)

基础信息

化学式
Ga4CuNi7
Alex-ID
agm003666491
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
157.42
ų
晶胞参数 a
4.3696
Å
晶胞参数 b
7.7951
Å
晶胞参数 c
5.2979
Å
α 角
79.82
°
β 角
65.64
°
γ 角
73.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ga4CuNi7
Ga
4.00 · 33.3%
Cu
1.00 · 8.3%
Ni
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2863
eV/atom
形成能
-0.0472
eV/atom
校正后总能量
-57.3312
eV
原始总能量
-57.3312
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
7.8034
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Ga3Ni5 GaNi2 Cu

计算时间

2022-04-20 12:58:20.427212

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: agm003666491).

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 agm003666491
data_agm003666491
_cell_length_a     4.36961
_cell_length_b     7.79509
_cell_length_c     5.29788
_cell_angle_alpha  79.81669
_cell_angle_beta   65.64478
_cell_angle_gamma  73.72309
_cell_volume       157.41822
_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
  Ga1 Ga 0.58910 0.22404 0.59776 1.00000
  Ga2 Ga 0.41090 0.77596 0.40224 1.00000
  Ga3 Ga 0.74147 0.67738 0.83968 1.00000
  Ga4 Ga 0.25853 0.32262 0.16032 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.79262 0.91579 0.49896 1.00000
  Ni2 Ni 0.20738 0.08421 0.50104 1.00000
  Ni3 Ni 0.06862 0.66173 0.20104 1.00000
  Ni4 Ni 0.93138 0.33827 0.79896 1.00000
  Ni5 Ni 0.36159 0.52594 0.75089 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.63841 0.47406 0.24911 1.00000
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