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YZr3(InCu2)4

Alexandria ALEX

Alex-ID: agm061662373 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
YZr3(InCu2)4
Alex-ID
agm061662373
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
274.29
ų
晶胞参数 a
15.2561
Å
晶胞参数 b
15.2561
Å
晶胞参数 c
15.2561
Å
α 角
17.31
°
β 角
17.31
°
γ 角
17.31
°

组成

元素组成（原子分数）
组成信息
化学式
YZr3(InCu2)4
Y
1.00 · 6.3%
Zr
3.00 · 18.8%
In
4.00 · 25.0%
Cu
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-0.2165
eV/atom
校正后总能量
-79.9296
eV
原始总能量
-79.9296
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
5.0131
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C4D8_28_spg166

分解产物

Zr2InCu2 YInCu4 ZrInCu2 YIn3

计算时间

2024-12-03 03:14:07

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: agm061662373).

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 agm061662373
data_agm061662373
_cell_length_a     15.25613
_cell_length_b     15.25613
_cell_length_c     15.25613
_cell_angle_alpha  17.30910
_cell_angle_beta   17.30910
_cell_angle_gamma  17.30910
_cell_volume       274.28681
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.74920 0.74920 0.74920 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.25080 0.25080 0.25080 1.00000
  In1 In 0.62572 0.62572 0.62572 1.00000
  In2 In 0.37428 0.37428 0.37428 1.00000
  In3 In 0.87603 0.87603 0.87603 1.00000
  In4 In 0.12397 0.12397 0.12397 1.00000
  Cu1 Cu 0.93820 0.93820 0.93820 1.00000
  Cu2 Cu 0.68735 0.68735 0.68735 1.00000
  Cu3 Cu 0.19002 0.19002 0.19002 1.00000
  Cu4 Cu 0.43545 0.43545 0.43545 1.00000
  Cu5 Cu 0.56455 0.56455 0.56455 1.00000
  Cu6 Cu 0.31265 0.31265 0.31265 1.00000
  Cu7 Cu 0.80998 0.80998 0.80998 1.00000
  Cu8 Cu 0.06180 0.06180 0.06180 1.00000
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