Ca2Cu2HgPd5

Alexandria ALEX

Alex-ID: agm005139331 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ca2Cu2HgPd5

Alex-ID

agm005139331

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

358.51

Å³

晶胞参数 a

3.9444

晶胞参数 b

9.5337

晶胞参数 c

9.5337

α 角

90.00

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

Ca2Cu2HgPd5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4530

eV/atom

校正后总能量

-86.3582

原始总能量

-86.3582

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8729

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Ca2Cu2HgPd5

计算时间

2022-07-14 16:32:00.085297

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: agm005139331).

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 agm005139331
data_agm005139331
_cell_length_a     3.94437
_cell_length_b     9.53371
_cell_length_c     9.53371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.51060
_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
  Ca1 Ca 0.00000 0.67674 0.17674 1.00000
  Ca2 Ca 0.00000 0.32326 0.82326 1.00000
  Ca3 Ca 0.00000 0.17674 0.32326 1.00000
  Ca4 Ca 0.00000 0.82326 0.67674 1.00000
  Cu1 Cu 0.00000 0.11973 0.61973 1.00000
  Cu2 Cu 0.00000 0.88027 0.38027 1.00000
  Cu3 Cu 0.00000 0.61973 0.88027 1.00000
  Cu4 Cu 0.00000 0.38027 0.11973 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20979 0.06791 1.00000
  Pd2 Pd 0.50000 0.79021 0.93209 1.00000
  Pd3 Pd 0.50000 0.06791 0.79021 1.00000
  Pd4 Pd 0.50000 0.70979 0.43209 1.00000
  Pd5 Pd 0.50000 0.93209 0.20979 1.00000
  Pd6 Pd 0.50000 0.29021 0.56791 1.00000
  Pd7 Pd 0.50000 0.56791 0.70979 1.00000
  Pd8 Pd 0.50000 0.43209 0.29021 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000

获取直接链接