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Zr3Ga2Cu9

Alexandria ALEX

Alex-ID: agm003359040 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Zr3Ga2Cu9
Alex-ID
agm003359040
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
208.92
ų
晶胞参数 a
4.1609
Å
晶胞参数 b
7.6037
Å
晶胞参数 c
7.6037
Å
α 角
66.81
°
β 角
74.12
°
γ 角
74.12
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Ga2Cu9
Zr
3.00 · 21.4%
Ga
2.00 · 14.3%
Cu
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1104
eV/atom
形成能
-0.1120
eV/atom
校正后总能量
-70.7108
eV
原始总能量
-70.7108
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
11.1107
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

ZrGaCu Zr14Cu51 Cu

计算时间

2022-02-04 15:56:35.683378

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: agm003359040).

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 agm003359040
data_agm003359040
_cell_length_a     4.16093
_cell_length_b     7.60372
_cell_length_c     7.60372
_cell_angle_alpha  66.81383
_cell_angle_beta   74.12071
_cell_angle_gamma  74.12071
_cell_volume       208.92392
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.71286 0.28714 0.28714 1.00000
  Zr3 Zr 0.28714 0.71286 0.71286 1.00000
  Ga1 Ga 0.50000 0.31944 0.68056 1.00000
  Ga2 Ga 0.50000 0.68056 0.31944 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66067 0.98114 0.69753 1.00000
  Cu3 Cu 0.33933 0.01886 0.30247 1.00000
  Cu4 Cu 0.66067 0.69753 0.98114 1.00000
  Cu5 Cu 0.33933 0.30247 0.01886 1.00000
  Cu6 Cu 0.86151 0.85206 0.42492 1.00000
  Cu7 Cu 0.13849 0.14794 0.57508 1.00000
  Cu8 Cu 0.86151 0.42492 0.85206 1.00000
  Cu9 Cu 0.13849 0.57508 0.14794 1.00000
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