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Ac2Hg5Pd

Alexandria ALEX

Alex-ID: agm003467006 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Ac2Hg5Pd
Alex-ID
agm003467006
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
447.33
ų
晶胞参数 a
4.6408
Å
晶胞参数 b
7.1177
Å
晶胞参数 c
13.5423
Å
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
Ac2Hg5Pd
Ac
4.00 · 25.0%
Hg
10.00 · 62.5%
Pd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1019
eV/atom
形成能
-0.3590
eV/atom
校正后总能量
-36.1733
eV
原始总能量
-36.1733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0777
eV
费米能级态密度
9.6027
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_20_spg55

分解产物

AcHg3 AcHg2Pd

计算时间

2022-02-22 19:16:08.502422

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: agm003467006).

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 agm003467006
data_agm003467006
_cell_length_a     4.64084
_cell_length_b     7.11769
_cell_length_c     13.54231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.33047
_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
  Ac1 Ac 0.50000 0.20148 0.61222 1.00000
  Ac2 Ac 0.50000 0.79852 0.38778 1.00000
  Ac3 Ac 0.50000 0.29852 0.11222 1.00000
  Ac4 Ac 0.50000 0.70148 0.88778 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.00000 0.41333 0.77623 1.00000
  Hg4 Hg 0.00000 0.58667 0.22377 1.00000
  Hg5 Hg 0.00000 0.08667 0.27623 1.00000
  Hg6 Hg 0.00000 0.91333 0.72377 1.00000
  Hg7 Hg 0.50000 0.18359 0.86696 1.00000
  Hg8 Hg 0.50000 0.81641 0.13304 1.00000
  Hg9 Hg 0.50000 0.31641 0.36696 1.00000
  Hg10 Hg 0.50000 0.68359 0.63304 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
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