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CoCu2H8Pd3

Alexandria ALEX

Alex-ID: agm006624809 · 空间群: P1 (#1)

基础信息

化学式
CoCu2H8Pd3
Alex-ID
agm006624809
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
116.83
ų
晶胞参数 a
4.2749
Å
晶胞参数 b
5.5981
Å
晶胞参数 c
5.1324
Å
α 角
74.43
°
β 角
81.25
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
CoCu2H8Pd3
Co
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
0.0035
eV/atom
校正后总能量
-56.8914
eV
原始总能量
-56.8914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
5.3556
总磁矩
0.0025
μB

其他信息

原型 ID

AB2C3D8_675_spg1

分解产物

H4Pd CoH Cu HPd

计算时间

2024-02-29 15:49:50.739175

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: agm006624809).

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 agm006624809
data_agm006624809
_cell_length_a     4.27491
_cell_length_b     5.59815
_cell_length_c     5.13243
_cell_angle_alpha  74.42670
_cell_angle_beta   81.25270
_cell_angle_gamma  90.01159
_cell_volume       116.83305
_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
  Co1 Co 0.24504 0.40511 0.38924 1.00000
  Cu1 Cu 0.77936 0.70011 0.15776 1.00000
  Cu2 Cu 0.77256 0.22547 0.16802 1.00000
  H1 H 0.45280 0.83259 0.67452 1.00000
  H2 H 0.99424 0.32793 0.70118 1.00000
  H3 H 0.95660 0.81314 0.74646 1.00000
  H4 H 0.51128 0.47489 0.10719 1.00000
  H5 H 0.55997 0.98421 0.08069 1.00000
  H6 H 0.15779 0.22844 0.20622 1.00000
  H7 H 0.16312 0.67194 0.20513 1.00000
  H8 H 0.43141 0.33768 0.65826 1.00000
  Pd1 Pd 0.70656 0.07808 0.70312 1.00000
  Pd2 Pd 0.70546 0.57617 0.69098 1.00000
  Pd3 Pd 0.24658 0.90852 0.37754 1.00000
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