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Zr10CuPb6

Alexandria ALEX

Alex-ID: agm022898538 · 空间群: P-31m (#162)

基础信息

化学式
Zr10CuPb6
Alex-ID
agm022898538
元素数
3
位点数
17
空间群
P-31m (#162)
晶系
trigonal
体积
393.42
ų
晶胞参数 a
8.7426
Å
晶胞参数 b
8.7426
Å
晶胞参数 c
5.9435
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr10CuPb6
Zr
10.00 · 58.8%
Cu
1.00 · 5.9%
Pb
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.2527
eV/atom
校正后总能量
-116.1875
eV
原始总能量
-116.1875
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
15.7080
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C10_23_spg162

分解产物

Zr5CuPb3 Zr5Pb3

计算时间

2024-09-13 13:43:02.359999

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: agm022898538).

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 agm022898538
data_agm022898538
_cell_length_a     8.74263
_cell_length_b     8.74263
_cell_length_c     5.94354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.42307
_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 0.66667 0.33333 0.50000 1.00000
  Zr2 Zr 0.33333 0.66667 0.50000 1.00000
  Zr3 Zr 0.33333 0.66667 0.00000 1.00000
  Zr4 Zr 0.66667 0.33333 0.00000 1.00000
  Zr5 Zr 0.74395 0.74395 0.24487 1.00000
  Zr6 Zr 0.25605 0.00000 0.24487 1.00000
  Zr7 Zr 0.00000 0.25605 0.24487 1.00000
  Zr8 Zr 0.25605 0.25605 0.75513 1.00000
  Zr9 Zr 0.74395 0.00000 0.75513 1.00000
  Zr10 Zr 0.00000 0.74395 0.75513 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.38757 0.38757 0.25331 1.00000
  Pb2 Pb 0.61243 0.00000 0.25331 1.00000
  Pb3 Pb 0.00000 0.61243 0.25331 1.00000
  Pb4 Pb 0.61243 0.61243 0.74669 1.00000
  Pb5 Pb 0.38757 0.00000 0.74669 1.00000
  Pb6 Pb 0.00000 0.38757 0.74669 1.00000
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