导航

HEAS Data Platform · 材料科学计算数据库

H5(PdC)2

Alexandria ALEX

Alex-ID: agm007019329 · 空间群: P-1 (#2)

基础信息

化学式
H5(PdC)2
Alex-ID
agm007019329
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
96.72
ų
晶胞参数 a
5.3218
Å
晶胞参数 b
7.9777
Å
晶胞参数 c
5.0579
Å
α 角
26.87
°
β 角
86.37
°
γ 角
88.09
°

组成

元素组成(原子分数)
组成信息
化学式
H5(PdC)2
H
5.00 · 55.6%
C
2.00 · 22.2%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.5586
eV/atom
形成能
0.2977
eV/atom
校正后总能量
-42.3527
eV
原始总能量
-42.3527
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
1.2158
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1495_spg12

分解产物

C Pd H4C

计算时间

2024-01-27 16:07:09.801321

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: agm007019329).

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 agm007019329
data_agm007019329
_cell_length_a     5.32185
_cell_length_b     7.97769
_cell_length_c     5.05786
_cell_angle_alpha  26.86676
_cell_angle_beta   86.37015
_cell_angle_gamma  88.08922
_cell_volume       96.72117
_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
  H1 H 0.40351 0.71808 0.12133 1.00000
  H2 H 0.59649 0.28192 0.87867 1.00000
  H3 H 0.99882 0.22598 0.55842 1.00000
  H4 H 0.00118 0.77402 0.44158 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.46460 0.81517 0.78335 1.00000
  C2 C 0.53540 0.18483 0.21665 1.00000
  Pd1 Pd 0.25472 0.50394 0.95744 1.00000
  Pd2 Pd 0.74528 0.49606 0.04256 1.00000
获取直接链接