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CuHgPd3

Alexandria ALEX

Alex-ID: agm003707992 · 空间群: P2_1/m (#11)

基础信息

化学式
CuHgPd3
Alex-ID
agm003707992
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
159.12
ų
晶胞参数 a
4.6219
Å
晶胞参数 b
4.9105
Å
晶胞参数 c
7.4917
Å
α 角
110.64
°
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
CuHgPd3
Cu
2.00 · 20.0%
Hg
2.00 · 20.0%
Pd
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.0742
eV/atom
校正后总能量
-40.9412
eV
原始总能量
-40.9412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
3.4716
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5365_spg11

分解产物

Cu4HgPd5 HgPd3 HgPd2

计算时间

2022-04-15 18:25:44.047697

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: agm003707992).

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 agm003707992
data_agm003707992
_cell_length_a     4.62190
_cell_length_b     4.91047
_cell_length_c     7.49174
_cell_angle_alpha  110.63935
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99995
_cell_volume       159.11712
_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
  Cu1 Cu 0.25001 0.86484 0.40344 1.00000
  Cu2 Cu 0.74999 0.13516 0.59656 1.00000
  Hg1 Hg 0.25000 0.26779 0.19582 1.00000
  Hg2 Hg 0.75000 0.73221 0.80418 1.00000
  Pd1 Pd 0.75001 0.55597 0.41059 1.00000
  Pd2 Pd 0.24999 0.44403 0.58941 1.00000
  Pd3 Pd 0.74999 0.33201 0.99569 1.00000
  Pd4 Pd 0.25000 0.06004 0.77988 1.00000
  Pd5 Pd 0.25001 0.66799 0.00431 1.00000
  Pd6 Pd 0.75000 0.93996 0.22012 1.00000
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