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AcHPd4

Alexandria ALEX

Alex-ID: agm005772012 · 空间群: C2/m (#12)

基础信息

化学式
AcHPd4
Alex-ID
agm005772012
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
204.12
ų
晶胞参数 a
5.6264
Å
晶胞参数 b
5.6264
Å
晶胞参数 c
7.7441
Å
α 角
69.80
°
β 角
69.80
°
γ 角
66.02
°

组成

元素组成(原子分数)
组成信息
化学式
AcHPd4
Ac
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-0.5162
eV/atom
校正后总能量
-62.4332
eV
原始总能量
-62.4332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0833
eV
费米能级态密度
3.3655
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1476_spg12

分解产物

AcPd5 AcH7Pd5 Ac4Pd13

计算时间

2023-07-10 03:41:28.141899

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: agm005772012).

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 agm005772012
data_agm005772012
_cell_length_a     5.62644
_cell_length_b     5.62644
_cell_length_c     7.74409
_cell_angle_alpha  69.79538
_cell_angle_beta   69.79539
_cell_angle_gamma  66.02417
_cell_volume       204.11945
_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 0.79719 0.79719 0.79649 1.00000
  Ac2 Ac 0.20281 0.20281 0.20351 1.00000
  H1 H 0.53500 0.53500 0.24873 1.00000
  H2 H 0.46500 0.46500 0.75127 1.00000
  Pd1 Pd 0.71942 0.71942 0.26775 1.00000
  Pd2 Pd 0.17774 0.64513 0.38454 1.00000
  Pd3 Pd 0.22337 0.77663 0.00000 1.00000
  Pd4 Pd 0.35487 0.82226 0.61546 1.00000
  Pd5 Pd 0.28058 0.28058 0.73225 1.00000
  Pd6 Pd 0.82226 0.35487 0.61546 1.00000
  Pd7 Pd 0.77663 0.22337 1.00000 1.00000
  Pd8 Pd 0.64513 0.17774 0.38454 1.00000
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