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CdH4PdRu

Alexandria ALEX

Alex-ID: agm007656743 · 空间群: C2/m (#12)

基础信息

化学式
CdH4PdRu
Alex-ID
agm007656743
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
133.55
ų
晶胞参数 a
5.3907
Å
晶胞参数 b
5.3943
Å
晶胞参数 c
7.6065
Å
α 角
114.02
°
β 角
97.58
°
γ 角
128.40
°

组成

元素组成(原子分数)
组成信息
化学式
CdH4PdRu
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Pd
2.00 · 14.3%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1015
eV/atom
形成能
-0.0192
eV/atom
校正后总能量
-56.9710
eV
原始总能量
-56.9710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1090
eV
费米能级态密度
3.0764
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_822_spg11

分解产物

H8Ru3 H2 CdPd

计算时间

2024-07-02 09:03:40.502299

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: agm007656743).

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 agm007656743
data_agm007656743
_cell_length_a     5.39073
_cell_length_b     5.39430
_cell_length_c     7.60649
_cell_angle_alpha  114.01592
_cell_angle_beta   97.57810
_cell_angle_gamma  128.39671
_cell_volume       133.54604
_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
  Cd1 Cd 0.98980 0.06888 0.77950 1.00000
  Cd2 Cd 0.01020 0.93112 0.22050 1.00000
  H1 H 0.73283 0.23378 0.49981 1.00000
  H2 H 0.26717 0.76622 0.50019 1.00000
  H3 H 0.55999 0.20964 0.84989 1.00000
  H4 H 0.99027 0.63961 0.85016 1.00000
  H5 H 0.42719 0.35491 0.14128 1.00000
  H6 H 0.57281 0.64509 0.85872 1.00000
  H7 H 0.00973 0.36039 0.14984 1.00000
  H8 H 0.44001 0.79036 0.15011 1.00000
  Pd1 Pd 0.72913 0.35519 0.29193 1.00000
  Pd2 Pd 0.27087 0.64481 0.70807 1.00000
  Ru1 Ru 0.46476 0.70462 0.33419 1.00000
  Ru2 Ru 0.53524 0.29538 0.66581 1.00000
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