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Zn3Cu2Ir

Alexandria ALEX

Alex-ID: agm005663458 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Zn3Cu2Ir
Alex-ID
agm005663458
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
167.60
ų
晶胞参数 a
4.8096
Å
晶胞参数 b
5.3088
Å
晶胞参数 c
7.0803
Å
α 角
112.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zn3Cu2Ir
Zn
6.00 · 50.0%
Cu
4.00 · 33.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
-0.0164
eV/atom
校正后总能量
-42.2274
eV
原始总能量
-42.2273
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
5.4676
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_678_spg63

分解产物

Zn4CuIr Zn2CuIr Cu

计算时间

2023-08-17 13:48:55.452099

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: agm005663458).

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 agm005663458
data_agm005663458
_cell_length_a     4.80958
_cell_length_b     5.30878
_cell_length_c     7.08035
_cell_angle_alpha  112.01786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.59780
_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
  Zn1 Zn 0.75000 0.85937 0.71873 1.00000
  Zn2 Zn 0.25000 0.14063 0.28127 1.00000
  Zn3 Zn 0.75000 0.92268 0.35477 1.00000
  Zn4 Zn 0.25000 0.07732 0.64523 1.00000
  Zn5 Zn 0.75000 0.43209 0.35477 1.00000
  Zn6 Zn 0.25000 0.56791 0.64523 1.00000
  Cu1 Cu 0.00000 0.74644 1.00000 1.00000
  Cu2 Cu 0.50000 0.25356 0.00000 1.00000
  Cu3 Cu 0.00000 0.25356 0.00000 1.00000
  Cu4 Cu 0.50000 0.74644 1.00000 1.00000
  Ir1 Ir 0.75000 0.35043 0.70086 1.00000
  Ir2 Ir 0.25000 0.64957 0.29914 1.00000
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