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AsH8Pd2S

Alexandria ALEX

Alex-ID: agm007611277 · 空间群: P1 (#1)

基础信息

化学式
AsH8Pd2S
Alex-ID
agm007611277
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
162.13
ų
晶胞参数 a
3.6781
Å
晶胞参数 b
5.9721
Å
晶胞参数 c
7.6280
Å
α 角
103.39
°
β 角
89.31
°
γ 角
84.44
°

组成

元素组成(原子分数)
组成信息
化学式
AsH8Pd2S
As
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1615
eV/atom
形成能
-0.0723
eV/atom
校正后总能量
-45.9487
eV
原始总能量
-45.2853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.2926
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2707_spg1

分解产物

AsH9 AsPd2 H4Pd H3S

计算时间

2025-05-28 23:08:51

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: agm007611277).

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 agm007611277
data_agm007611277
_cell_length_a     3.67806
_cell_length_b     5.97213
_cell_length_c     7.62796
_cell_angle_alpha  103.39074
_cell_angle_beta   89.30738
_cell_angle_gamma  84.44288
_cell_volume       162.13040
_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
  As1 As 0.04652 0.03028 0.12608 1.00000
  H1 H 0.74782 0.24108 0.25058 1.00000
  H2 H 0.46152 0.18727 0.63055 1.00000
  H3 H 0.45076 0.14043 0.53025 1.00000
  H4 H 0.79951 0.55248 0.14777 1.00000
  H5 H 0.43482 0.55928 0.94804 1.00000
  H6 H 0.91182 0.89163 0.66028 1.00000
  H7 H 0.67319 0.61563 0.55696 1.00000
  H8 H 0.10029 0.16629 0.96375 1.00000
  Pd1 Pd 0.47970 0.33210 0.08255 1.00000
  Pd2 Pd 0.90900 0.62194 0.95725 1.00000
  S1 S 0.98504 0.66160 0.64594 1.00000
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