Pa3Cu3Sb4

Alexandria ALEX

Alex-ID: agm005680898 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

Pa3Cu3Sb4

Alex-ID

agm005680898

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

437.77

Å³

晶胞参数 a

8.2850

晶胞参数 b

8.2850

晶胞参数 c

8.2850

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Pa3Cu3Sb4

6.00 · 30.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.0645

eV/atom

形成能

-0.3073

eV/atom

校正后总能量

-121.0772

原始总能量

-121.0771

电子结构

间接带隙

0.0000

直接带隙

0.0395

费米能级态密度

26.6309

总磁矩

0.0024

μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Pa3Sb4 Cu

计算时间

2023-06-29 08:17:42.832401

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: agm005680898).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005680898
data_agm005680898
_cell_length_a     8.28496
_cell_length_b     8.28496
_cell_length_c     8.28496
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       437.77309
_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
  Pa1 Pa 0.62500 0.75000 0.87500 1.00000
  Pa2 Pa 0.87500 0.25000 0.62500 1.00000
  Pa3 Pa 0.12500 0.37500 0.25000 1.00000
  Pa4 Pa 0.37500 0.12500 0.75000 1.00000
  Pa5 Pa 0.25000 0.87500 0.12500 1.00000
  Pa6 Pa 0.75000 0.62500 0.37500 1.00000
  Cu1 Cu 0.12500 0.75000 0.37500 1.00000
  Cu2 Cu 0.37500 0.25000 0.12500 1.00000
  Cu3 Cu 0.62500 0.87500 0.25000 1.00000
  Cu4 Cu 0.87500 0.62500 0.75000 1.00000
  Cu5 Cu 0.25000 0.37500 0.62500 1.00000
  Cu6 Cu 0.75000 0.12500 0.87500 1.00000
  Sb1 Sb 1.00000 1.00000 0.32926 1.00000
  Sb2 Sb 0.50000 0.32926 0.50000 1.00000
  Sb3 Sb 0.67074 0.17074 0.17074 1.00000
  Sb4 Sb 1.00000 1.00000 0.82926 1.00000
  Sb5 Sb 0.82926 0.50000 0.00000 1.00000
  Sb6 Sb 0.50000 0.82926 0.50000 1.00000
  Sb7 Sb 0.32926 0.50000 0.00000 1.00000
  Sb8 Sb 0.17074 0.67074 0.67074 1.00000

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