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Ac2H9Pd

Alexandria ALEX

Alex-ID: agm102000699 · 空间群: Imm2 (#44)

基础信息

化学式
Ac2H9Pd
Alex-ID
agm102000699
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
147.85
ų
晶胞参数 a
4.0333
Å
晶胞参数 b
6.0207
Å
晶胞参数 c
7.0697
Å
α 角
64.83
°
β 角
73.84
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2H9Pd
Ac
2.00 · 16.7%
H
9.00 · 75.0%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1491
eV/atom
形成能
-0.3542
eV/atom
校正后总能量
-46.8174
eV
原始总能量
-46.8174
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
3.4159
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C9_770_spg44

分解产物

AcH7 AcH4Pd AcH3

计算时间

2025-05-19 18:31:29

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: agm102000699).

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 agm102000699
data_agm102000699
_cell_length_a     4.03328
_cell_length_b     6.02067
_cell_length_c     7.06972
_cell_angle_alpha  64.83374
_cell_angle_beta   73.84363
_cell_angle_gamma  90.00847
_cell_volume       147.84954
_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 0.68214 0.59457 0.63942 1.00000
  Ac2 Ac 0.31889 0.23382 0.36061 1.00000
  H1 H 0.17990 0.81474 0.64452 1.00000
  H2 H 0.28975 0.60990 0.41905 1.00000
  H3 H 0.99959 0.42448 0.00007 1.00000
  H4 H 0.14364 0.26567 0.72107 1.00000
  H5 H 0.82132 0.45926 0.35547 1.00000
  H6 H 0.85738 0.98661 0.27868 1.00000
  H7 H 0.59313 0.71709 0.00095 1.00000
  H8 H 0.71131 0.02907 0.58103 1.00000
  H9 H 0.40250 0.71686 0.99926 1.00000
  Pd1 Pd 0.00044 0.14793 0.99988 1.00000
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